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

• ChemBase ID: 827386
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H20N4OS2/c1-17(2,3)14(9-21-7-6-18-11-21)20-15(22)12-10-24-16(19-12)13-5-4-8-23-13/h4-8,10-11,14H,9H2,1-3H3,(H,20,22)
• InChIKey: UIHHGCDHAHETAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9516747
• LogD (pH = 7.4): 3.4160457
• Log P: 3.4831216
• Molar Refractivity: 106.614 cm^3
• Polarizability: 37.37935 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: 2.94
• LOG S: -4.34
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6