2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase ID: 456713
• Molecular Formular: C14H19N3OS3
• Molecular Mass: 341.51516
• Monoisotopic Mass: 341.06902524
• SMILES: n1c(scc1CC(=O)NCCCc1c(ncs1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCCc1scnc1C
• InChI: InChI=1S/C14H19N3OS3/c1-3-19-14-17-11(8-20-14)7-13(18)15-6-4-5-12-10(2)16-9-21-12/h8-9H,3-7H2,1-2H3,(H,15,18)
• InChIKey: AAYAEUCFXHNIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.01782
• LogD (pH = 7.4): 3.0181687
• Log P: 3.0181732
• Molar Refractivity: 89.6575 cm^3
• Polarizability: 34.450253 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.38
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 8