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

• ChemBase ID: 738680
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-23-17-19-12(9-24-17)8-15(22)18-11(3)16-20-13-6-5-10(2)7-14(13)21-16/h5-7,9,11H,4,8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: ZVBZCSUMTBJVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.633053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5595486
• LogD (pH = 7.4): 3.7996967
• Log P: 3.8039513
• Molar Refractivity: 98.3361 cm^3
• Polarizability: 39.10122 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6