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

• ChemBase ID: 481378
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: n1c(scc1CC(=O)NC(c1ncccc1)COC)SCC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C15H19N3O2S2/c1-3-21-15-17-11(10-22-15)8-14(19)18-13(9-20-2)12-6-4-5-7-16-12/h4-7,10,13H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: AMZGUTAFWINFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.024741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3785763
• LogD (pH = 7.4): 2.3909516
• Log P: 2.3911211
• Molar Refractivity: 88.6732 cm^3
• Polarizability: 34.688652 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.34
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8