2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase ID: 821276
• Molecular Formular: C15H18N6OS2
• Molecular Mass: 362.47302
• Monoisotopic Mass: 362.09835123
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(NCc1nc2c(n1C(C)C)cccc2)CSc1nnc(s1)N
• InChI: InChI=1S/C15H18N6OS2/c1-9(2)21-11-6-4-3-5-10(11)18-12(21)7-17-13(22)8-23-15-20-19-14(16)24-15/h3-6,9H,7-8H2,1-2H3,(H2,16,19)(H,17,22)
• InChIKey: WUZVARUIAFBXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4954554
• LogD (pH = 7.4): 1.5792311
• Log P: 1.5804228
• Molar Refractivity: 97.6604 cm^3
• Polarizability: 37.55453 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.27
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6