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

• ChemBase ID: 430157
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: n1c(scc1CC(=O)NCCCNc1cnccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C15H20N4OS2/c1-2-21-15-19-13(11-22-15)9-14(20)18-8-4-7-17-12-5-3-6-16-10-12/h3,5-6,10-11,17H,2,4,7-9H2,1H3,(H,18,20)
• InChIKey: VSGVJUNTFJCQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4454379
• LogD (pH = 7.4): 1.7482649
• Log P: 1.754654
• Molar Refractivity: 92.9422 cm^3
• Polarizability: 35.12894 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: 2.38
• LOG S: -3.68
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 9