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

• ChemBase ID: 776329
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: n1c(scc1CC(=O)NCCNc1ncccc1C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C15H20N4OS2/c1-3-21-15-19-12(10-22-15)9-13(20)16-7-8-18-14-11(2)5-4-6-17-14/h4-6,10H,3,7-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: DDQSBYYSNBRZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5497073
• LogD (pH = 7.4): 2.632102
• Log P: 2.8025732
• Molar Refractivity: 93.4315 cm^3
• Polarizability: 35.053772 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -3.84
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8