N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 604408
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc(sc1)NC)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C16H17N5OS/c1-17-16-20-14(10-23-16)15(22)19-13(9-21-8-7-18-11-21)12-5-3-2-4-6-12/h2-8,10-11,13H,9H2,1H3,(H,17,20)(H,19,22)
• InChIKey: OOVXQXNIKAQBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.409241
• LogD (pH = 7.4): 1.873654
• Log P: 1.9404005
• Molar Refractivity: 90.7599 cm^3
• Polarizability: 33.62896 Å^3
• Polar Surface Area: 71.84 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: 0.99
• LOG S: -2.43
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6