N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 606520
• Molecular Formular: C14H14N4OS2
• Molecular Mass: 318.41716
• Monoisotopic Mass: 318.06090309
• SMILES: c1(nc(sc1)SC)C(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C14H14N4OS2/c1-8-16-10-4-3-9(5-11(10)17-8)6-15-13(19)12-7-21-14(18-12)20-2/h3-5,7H,6H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: YRDRKYPQCWVZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.599397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7597766
• LogD (pH = 7.4): 2.505897
• Log P: 2.5384684
• Molar Refractivity: 85.0655 cm^3
• Polarizability: 33.378155 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.11
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4