2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 322478
• Molecular Formular: C11H15N7OS2
• Molecular Mass: 325.4131
• Monoisotopic Mass: 325.07795014
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)CSc1nnc(s1)N
• InChI: InChI=1S/C11H15N7OS2/c12-10-15-16-11(21-10)20-5-9(19)17-3-1-8(2-4-17)18-6-13-14-7-18/h6-8H,1-5H2,(H2,12,15)
• InChIKey: CSUDJEXMMKPEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.450418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3224845
• LogD (pH = 7.4): -1.3222245
• Log P: -1.3222212
• Molar Refractivity: 85.2316 cm^3
• Polarizability: 30.513351 Å^3
• Polar Surface Area: 102.82 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -2.82
• Polar Surface Area: 102.82 Å^2