N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[B]thiophene-2-carboxamide

C₂₂H₂₁N₃O₃SCAS 219766-25-3407.49 g/mol

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Properties

Molecular formula: C₂₂H₂₁N₃O₃S
Molar mass: 407.49 g/mol
Exact mass: 407.1304 Da
logP: 5.35Crippen estimate
Polar surface area: 97.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 4

Identifiers

CAS number

219766-25-3

SMILES

OC(=Nc1ccccc1C(O)=NC1CCCCN=C1O)c1cc2ccccc2s1

InChIKey

TUSCYCAIGRVBMD-UHFFFAOYSA-N

InChI

InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)

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Names and synonyms

2 names

Benzo[b]thiophene-2-carboxamide, N-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]-
ANA 12

Work with N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]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

Benzo[b]thiophene-2-carboxylic hydrazide175135-07-642 % similar Benzo[B]thiophene-2-carboxylic acid6314-28-934 % similar 2-Amino-N-cyclohexylbenzamide56814-11-032 % similar N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine405-39-031 % similar Trost ligand138517-61-030 % similar 2-Acetylbenzothiophene22720-75-830 % similar

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

Elsewhere

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