2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase ID: 408905
• Molecular Formular: C11H16N6OS2
• Molecular Mass: 312.41434
• Monoisotopic Mass: 312.08270116
• SMILES: s1c(nnc1N)SCC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C11H16N6OS2/c1-3-7(9-13-4-6(2)14-9)15-8(18)5-19-11-17-16-10(12)20-11/h4,7H,3,5H2,1-2H3,(H2,12,16)(H,13,14)(H,15,18)
• InChIKey: MQHNGDWGAUTIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.080803
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17912093
• LogD (pH = 7.4): 0.38488147
• Log P: 0.40129232
• Molar Refractivity: 81.25 cm^3
• Polarizability: 30.148882 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.94
• LOG S: -2.28
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6