N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 616134
• Molecular Formular: C14H13N5OS2
• Molecular Mass: 331.41592
• Monoisotopic Mass: 331.05615206
• SMILES: c1(sc(nn1)N)C(NC(=O)c1nc(sc1)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C14H13N5OS2/c1-8-16-10(7-21-8)12(20)17-11(9-5-3-2-4-6-9)13-18-19-14(15)22-13/h2-7,11H,1H3,(H2,15,19)(H,17,20)
• InChIKey: QHKBIZMWPBCPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5797042
• LogD (pH = 7.4): 1.5797089
• Log P: 1.5797092
• Molar Refractivity: 87.1126 cm^3
• Polarizability: 31.876776 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.8
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4