N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 508595
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nsnc1)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C24H27N5O3S/c30-23-22(7-1-2-13-26-23)29(24(31)21-16-27-33-28-21)17-19-8-10-20(11-9-19)32-14-4-6-18-5-3-12-25-15-18/h3,5,8-12,15-16,22H,1-2,4,6-7,13-14,17H2,(H,26,30)/t22-/m0/s1
• InChIKey: XGBLXXBXESREBI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.000689
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5241284
• LogD (pH = 7.4): 2.7979467
• Log P: 2.8034117
• Molar Refractivity: 126.9123 cm^3
• Polarizability: 47.939156 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -4.02
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 9