N-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 456508
• Molecular Formular: C15H16N4OS2
• Molecular Mass: 332.44374
• Monoisotopic Mass: 332.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H16N4OS2/c1-2-6-19-7-5-16-13(19)9-17-14(20)11-10-22-15(18-11)12-4-3-8-21-12/h3-5,7-8,10H,2,6,9H2,1H3,(H,17,20)
• InChIKey: RRRZFMZTFLDIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1-propylimidazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1400025
• LogD (pH = 7.4): 2.6595042
• Log P: 2.6762996
• Molar Refractivity: 97.9247 cm^3
• Polarizability: 33.6293 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.62
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6