N-(4-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}phenyl)pentanamide

• ChemBase ID: 566583
• Molecular Formular: C18H23N3O2S2
• Molecular Mass: 377.52412
• Monoisotopic Mass: 377.12316899
• SMILES: n1c(scc1CC(=O)Nc1ccc(NC(=O)CCCC)cc1)SCC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C18H23N3O2S2/c1-3-5-6-16(22)19-13-7-9-14(10-8-13)20-17(23)11-15-12-25-18(21-15)24-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: MQGDZNXHUGKIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}phenyl)pentanamide
• IUPAC Traditional name: N-(4-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}phenyl)pentanamide
• Synonyms: N-[4-({2-[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}amino)phenyl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.482803
• LogD (pH = 7.4): 4.4828196
• Log P: 4.4828196
• Molar Refractivity: 106.2012 cm^3
• Polarizability: 39.74986 Å^3
• Polar Surface Area: 71.09 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: 3.33
• LOG S: -4.8
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9