N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 790408
• Molecular Formular: C11H12N6OS3
• Molecular Mass: 340.44758
• Monoisotopic Mass: 340.02347203
• SMILES: c12nc(cn1ncs2)C(NC(=O)CSc1sc(nn1)C)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)CSc1nnc(s1)C
• InChI: InChI=1S/C11H12N6OS3/c1-6(8-3-17-10(14-8)20-5-12-17)13-9(18)4-19-11-16-15-7(2)21-11/h3,5-6H,4H2,1-2H3,(H,13,18)
• InChIKey: MOEXUBZXAPWKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9508888
• LogD (pH = 7.4): 0.95135057
• Log P: 0.95136726
• Molar Refractivity: 105.1486 cm^3
• Polarizability: 31.211985 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.92
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5