N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 844926
• Molecular Formular: C23H25N3O3S2
• Molecular Mass: 455.5929
• Monoisotopic Mass: 455.13373368
• SMILES: N(C(=O)c1scnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccsc1)c1scnc1
• InChI: InChI=1S/C23H25N3O3S2/c27-22-20(6-1-2-9-25-22)26(23(28)21-13-24-16-31-21)14-18-4-3-5-19(12-18)29-10-7-17-8-11-30-15-17/h3-5,8,11-13,15-16,20H,1-2,6-7,9-10,14H2,(H,25,27)/t20-/m0/s1
• InChIKey: RPSOMISVHQQQCY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3798833
• LogD (pH = 7.4): 3.3798873
• Log P: 3.3798878
• Molar Refractivity: 122.1623 cm^3
• Polarizability: 46.48403 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -5.05
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8