6-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 541707
• Molecular Formular: C18H17ClN4O2S
• Molecular Mass: 388.87118
• Monoisotopic Mass: 388.07607448
• SMILES: n12c(C(=O)N[C@@H]3C(=O)NCCCC3)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O2S/c19-12-6-2-1-5-11(12)14-9-23-15(10-26-18(23)22-14)17(25)21-13-7-3-4-8-20-16(13)24/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,20,24)(H,21,25)/t13-/m0/s1
• InChIKey: RDVGZACHSYBKHQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-chlorophenyl)-N-[(3S)-2-oxo-3-azepanyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3803153
• LogD (pH = 7.4): 2.3817096
• Log P: 2.3817277
• Molar Refractivity: 111.6248 cm^3
• Polarizability: 39.207672 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -4.38
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 3