N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetamide

• ChemBase ID: 489155
• Molecular Formular: C16H21N5O2S2
• Molecular Mass: 379.50024
• Monoisotopic Mass: 379.11366694
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C16H21N5O2S2/c1-2-24-15-20-19-14(25-15)18-13(22)11-21-8-5-16(23,6-9-21)12-4-3-7-17-10-12/h3-4,7,10,23H,2,5-6,8-9,11H2,1H3,(H,18,19,22)
• InChIKey: SFPQYJFWOABNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250849
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4677127
• LogD (pH = 7.4): 0.86725396
• Log P: 0.8758769
• Molar Refractivity: 102.2541 cm^3
• Polarizability: 38.269665 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -2.4
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6