3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[B]thiophene-2-carboxamide

C₂₈H₂₈ClN₃OSCAS 912545-86-9490.06 g/mol

Open in Covalent MOL file

Amide Aryl halide Secondary amine

Properties

Molecular formula: C₂₈H₂₈ClN₃OS
Molar mass: 490.06 g/mol
Exact mass: 489.1642 Da
logP: 6.79Crippen estimate
Polar surface area: 45.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6
Stereocentres: r, rin SMILES atom order

Identifiers

CAS number

912545-86-9

SMILES

CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1

InChIKey

VFSUUTYAEQOIMW-YHBQERECNA-N

InChI

InChI=1/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-

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Names and synonyms

5 names

Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]-
SAG
SAG (cyclopamine antagonist)
SAG (Smo agonist)
Smoothened agonist

Work with 3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[B]thiophene-2-carboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chlorobenzo[B]thiophene-2-carboxylic acid21211-22-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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