2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase ID: 379489
• Molecular Formular: C15H19N3OS2
• Molecular Mass: 321.46086
• Monoisotopic Mass: 321.09695424
• SMILES: n1c(scc1CC(=O)NCCCc1ccncc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C15H19N3OS2/c1-2-20-15-18-13(11-21-15)10-14(19)17-7-3-4-12-5-8-16-9-6-12/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,17,19)
• InChIKey: DLOAWMTZFPMFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[3-(pyridin-4-yl)propyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(3-pyridin-4-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.877318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.761181
• LogD (pH = 7.4): 2.876155
• Log P: 2.8778985
• Molar Refractivity: 87.7626 cm^3
• Polarizability: 33.97678 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -1.69
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 8