N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 840499
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: n1c(NC(=O)N2CCN(c3ccccc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C15H19N5OS/c1-12-16-14(22-18-12)17-15(21)20-9-5-8-19(10-11-20)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,16,17,18,21)
• InChIKey: ULGMRLOQYQULCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenyl-1,4-diazepane-1-carboxamide
• Synonyms: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7248106
• LogD (pH = 7.4): 2.8060164
• Log P: 2.807781
• Molar Refractivity: 89.9245 cm^3
• Polarizability: 32.44075 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.04
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2