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

• ChemBase ID: 566309
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: C(=O)(Nc1sc(nn1)Cc1ccccc1)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1nnc(s1)Cc1ccccc1)C
• InChI: InChI=1S/C16H19N5O2S/c1-11-10-17-13(22)7-8-21(11)16(23)18-15-20-19-14(24-15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,22)(H,18,20,23)
• InChIKey: WFFPLCXXKUOGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1182355
• LogD (pH = 7.4): 1.1176934
• Log P: 1.118243
• Molar Refractivity: 93.3109 cm^3
• Polarizability: 34.380375 Å^3
• Polar Surface Area: 87.22 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: 1.42
• LOG S: -2.93
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3