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

• ChemBase ID: 501430
• Molecular Formular: C12H14N6O2S2
• Molecular Mass: 338.40856
• Monoisotopic Mass: 338.06196572
• SMILES: s1c(nnc1N)SCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C12H14N6O2S2/c13-11-17-18-12(22-11)21-7-9(19)15-4-5-16-10(20)8-2-1-3-14-6-8/h1-3,6H,4-5,7H2,(H2,13,17)(H,15,19)(H,16,20)
• InChIKey: PCBXHMZJLOLTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• Synonyms: N-[2-({2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.616701
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8472723
• LogD (pH = 7.4): -0.8422342
• Log P: -0.8421692
• Molar Refractivity: 86.6534 cm^3
• Polarizability: 31.715128 Å^3
• Polar Surface Area: 122.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.63
• LOG S: -2.44
• Polar Surface Area: 122.89 Å^2
• Rotatable Bonds: 7