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

• ChemBase ID: 443643
• Molecular Formular: C14H19N5OS2
• Molecular Mass: 337.46356
• Monoisotopic Mass: 337.10310225
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C14H19N5OS2/c1-9-7-21-14(15-9)22-8-12(20)19-5-3-4-11(6-19)13-16-10(2)17-18-13/h7,11H,3-6,8H2,1-2H3,(H,16,17,18)
• InChIKey: XTWIYGVIKAXUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7108608
• LogD (pH = 7.4): 1.7023084
• Log P: 1.7111171
• Molar Refractivity: 89.5067 cm^3
• Polarizability: 33.656563 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.15
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4