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

• ChemBase ID: 618376
• Molecular Formular: C13H19N7OS2
• Molecular Mass: 353.46626
• Monoisotopic Mass: 353.10925026
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H19N7OS2/c1-19-8-15-16-10(19)6-9-2-4-20(5-3-9)11(21)7-22-13-18-17-12(14)23-13/h8-9H,2-7H2,1H3,(H2,14,17)
• InChIKey: VPQGUILSFXDYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.55167854
• LogD (pH = 7.4): -0.55074716
• Log P: -0.5507352
• Molar Refractivity: 94.5226 cm^3
• Polarizability: 34.011524 Å^3
• Polar Surface Area: 102.82 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: -1.31
• LOG S: -1.97
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 5