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

• ChemBase ID: 622577
• Molecular Formular: C16H19ClN2OS2
• Molecular Mass: 354.91786
• Monoisotopic Mass: 354.06273292
• SMILES: n1c(csc1CSC)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN2OS2/c1-21-11-16-19-14(10-22-16)9-18-15(20)4-2-3-12-5-7-13(17)8-6-12/h5-8,10H,2-4,9,11H2,1H3,(H,18,20)
• InChIKey: UYJCJIAAAPMPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7222369
• LogD (pH = 7.4): 3.722286
• Log P: 3.7222867
• Molar Refractivity: 94.311 cm^3
• Polarizability: 36.733067 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.77
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 8