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

• ChemBase ID: 720442
• Molecular Formular: C16H17N3OS3
• Molecular Mass: 363.52068
• Monoisotopic Mass: 363.05337518
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H17N3OS3/c1-10(2)14-17-11(8-22-14)7-19(3)16(20)12-9-23-15(18-12)13-5-4-6-21-13/h4-6,8-10H,7H2,1-3H3
• InChIKey: QNRSAMOIIQZEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.94853
• LogD (pH = 7.4): 3.9491167
• Log P: 3.9491243
• Molar Refractivity: 104.6986 cm^3
• Polarizability: 36.44241 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -4.07
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5