N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 763788
• Molecular Formular: C13H15N3OS2
• Molecular Mass: 293.4077
• Monoisotopic Mass: 293.06565412
• SMILES: n1c(csc1CSC)CNC(=O)Cc1cnccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cc1cccnc1
• InChI: InChI=1S/C13H15N3OS2/c1-18-9-13-16-11(8-19-13)7-15-12(17)5-10-3-2-4-14-6-10/h2-4,6,8H,5,7,9H2,1H3,(H,15,17)
• InChIKey: PEQFRAFCDOECFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93034005
• LogD (pH = 7.4): 1.0102843
• Log P: 1.0114323
• Molar Refractivity: 78.1473 cm^3
• Polarizability: 30.28814 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.4
• LOG S: -0.38
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6