2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide

• ChemBase ID: 336506
• Molecular Formular: C16H22N4OS2
• Molecular Mass: 350.50208
• Monoisotopic Mass: 350.12350334
• SMILES: n1c(scc1CC(=O)NCCCNc1ncc(cc1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C16H22N4OS2/c1-3-22-16-20-13(11-23-16)9-15(21)18-8-4-7-17-14-6-5-12(2)10-19-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)(H,18,21)
• InChIKey: ZGCYHUSLNYNNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6432424
• LogD (pH = 7.4): 2.7155206
• Log P: 2.862533
• Molar Refractivity: 98.2969 cm^3
• Polarizability: 36.889694 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.21
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 9