2-(ethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 780882
• Molecular Formular: C16H18N4OS3
• Molecular Mass: 378.53532
• Monoisotopic Mass: 378.06427422
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C16H18N4OS3/c1-4-17-16-18-10(2)13(24-16)15(21)20(3)8-11-9-23-14(19-11)12-6-5-7-22-12/h5-7,9H,4,8H2,1-3H3,(H,17,18)
• InChIKey: YAEOKIAPFUDVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N,4-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9741251
• LogD (pH = 7.4): 2.9743302
• Log P: 2.9743328
• Molar Refractivity: 110.2198 cm^3
• Polarizability: 37.59336 Å^3
• Polar Surface Area: 58.12 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: 2.18
• LOG S: -3.82
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6