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

• ChemBase ID: 376753
• Molecular Formular: C9H12N6OS3
• Molecular Mass: 316.42618
• Monoisotopic Mass: 316.02347203
• SMILES: s1c(nnc1N)SCC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCc1nnc(s1)C
• InChI: InChI=1S/C9H12N6OS3/c1-5-12-13-7(18-5)2-3-11-6(16)4-17-9-15-14-8(10)19-9/h2-4H2,1H3,(H2,10,14)(H,11,16)
• InChIKey: MOUGQMYRIQFOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844369
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56777555
• LogD (pH = 7.4): -0.56777114
• Log P: -0.5677709
• Molar Refractivity: 79.1571 cm^3
• Polarizability: 28.522974 Å^3
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -2.71
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 6