(RS)-1-{2-[5,6-Difluoro-1-(2-methoxy-ethyl)-1H-benzoimidazol-2-ylmethyl]-piperidin-1-yl}-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone

An aromatic amide, C27H27F3N4O2S, 528.6 g/mol.

Organic — aromatic amide

Identifiers

Molecular formula: C₂₇H₂₇F₃N₄O₂S
Molecular weight: 528.6 g/mol
Exact mass: 528.180682 g/mol
SMILES: COCCn1c(CC2CCCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)nc2cc(F)c(F)cc21
InChI: InChI=1S/C27H27F3N4O2S/c1-16-31-25(26(37-16)17-6-8-18(28)9-7-17)27(35)33-10-4-3-5-19(33)13-24-32-22-14-20(29)21(30)15-23(22)34(24)11-12-36-2/h6-9,14-15,19H,3-5,10-13H2,1-2H3
InChIKey: OKAUVTVATQREGH-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

logP: 5.7693calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 60.25 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 6calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 7calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 136.1495 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.3704calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.3057calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon27 atoms · 61.4% by mass
F Fluorine3 atoms · 10.8% by mass
N Nitrogen4 atoms · 10.6% by mass
S Sulfur1 atom · 6.1% by mass
O Oxygen2 atoms · 6.1% by mass
H Hydrogen27 atoms · 5.1% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 37
Total atoms, hydrogen included: 64
Rings: 5
Aromatic rings: 4
Stereocentres: 1
Formal charge: 0

Functional groups

Amide
A carbonyl bonded directly to nitrogen.
Ether
An oxygen bridging two carbons.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves (RS)-1-{2-[5,6-Difluoro-1-(2-methoxy-ethyl)-1H-benzoimidazol-2-ylmethyl]-piperidin-1-yl}-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone yet.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(1-{1-[5-(4-Fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanoyl}-piperidin-2-yl)-acetic acid methyl ester

C19H21FN2O3S

(1-{1-[5-(4-Fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanoyl}-piperidin-2-yl)-acetic acid

C18H19FN2O3S

(RS)-1-[5-(4-Fluoro-phenyl)-2-methyl-thiazol-4-yl]-1-(2-quinolin-2-ylmethyl-piperidin-1-yl)-methanone

C26H24FN3OS

(RS)-1-[2-(5-bromo-1H-benzoimidazol-2-ylmethyl)-piperidin-1-yl]-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone

C24H22BrFN4OS

(RS)-1-[2-(4,5-Difluoro-1H-benzoimidazol-2-ylmethyl)-piperidin-1-yl]-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone

C24H21F3N4OS

(RS)-1-[2-(5-Bromo-benzofuran-2-ylmethyl)-piperidin-1-yl]-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone

C25H22BrFN2O2S

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (RS)-1-{2-[5,6-Difluoro-1-(2-methoxy-ethyl)-1H-benzoimidazol-2-ylmethyl]-piperidin-1-yl}-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(RS)-1-[2-(5,6-Difluoro-1H-benzoimidazol-2-ylmethyl)-piperidin-1-yl]-1-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone

used as a reactant

C₂₄H₂₁F₃N₄OS, 470.52 g/mol.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.