3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 524979
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: n1c(scc1CN(C(=O)CCn1c(ncc1)CC)C)c1sccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H20N4OS2/c1-3-15-18-7-9-21(15)8-6-16(22)20(2)11-13-12-24-17(19-13)14-5-4-10-23-14/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3
• InChIKey: YYFKUSDQZCCXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.530133
• LogD (pH = 7.4): 2.3271737
• Log P: 2.5241141
• Molar Refractivity: 106.667 cm^3
• Polarizability: 37.4983 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.67
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7