N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 498486
• Molecular Formular: C16H17N3OS3
• Molecular Mass: 363.52068
• Monoisotopic Mass: 363.05337518
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H17N3OS3/c1-10(2)15-18-11(8-22-15)5-6-17-14(20)12-9-23-16(19-12)13-4-3-7-21-13/h3-4,7-10H,5-6H2,1-2H3,(H,17,20)
• InChIKey: IINCVQAEERQYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.961276
• LogD (pH = 7.4): 3.962446
• Log P: 3.962461
• Molar Refractivity: 104.5013 cm^3
• Polarizability: 36.443336 Å^3
• Polar Surface Area: 54.88 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: 3.26
• LOG S: -4.63
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6