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

• ChemBase ID: 582645
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c1(C(=O)NC(c2sc(nn2)N)c2ccccc2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)NC(c1nnc(s1)N)c1ccccc1)C
• InChI: InChI=1S/C16H17N5OS2/c1-3-11-18-9(2)13(23-11)14(22)19-12(10-7-5-4-6-8-10)15-20-21-16(17)24-15/h4-8,12H,3H2,1-2H3,(H2,17,21)(H,19,22)
• InChIKey: IBUKPPIFHZNSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1581304
• LogD (pH = 7.4): 2.1582031
• Log P: 2.1582043
• Molar Refractivity: 96.4871 cm^3
• Polarizability: 35.458427 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.29
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5