2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

• ChemBase ID: 5009
• Molecular Formular: C14H14N6OS2
• Molecular Mass: 346.43056
• Monoisotopic Mass: 346.0670511
• SMILES: c1c(c(cc(c1)Sc1nncn1C)C(=O)Nc1nc(cs1)C)N
• Canonical SMILES: Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C
• InChI: InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
• InChIKey: JEBOJMQHVUEKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
• IUPAC Traditional name: 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

Database IDs

• PubChem SID: 160968441; 99443829
• PubChem CID: 9819610

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.569859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3782046
• LogD (pH = 7.4): 2.375589
• Log P: 2.3783715
• Molar Refractivity: 95.7902 cm^3
• Polarizability: 34.029076 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -3.3
• Solubility (Water): 1.72e-01 g/l

DETAILS

DrugBank - DB07358

Drug information: experimental