N2-methyl-N2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 580239
• Molecular Formular: C15H18N4O2S2
• Molecular Mass: 350.45902
• Monoisotopic Mass: 350.08711784
• SMILES: N1(C(C(=O)N(Cc2nc(sc2)c2sccc2)C)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H18N4O2S2/c1-18(14(20)11-4-2-6-19(11)15(16)21)8-10-9-23-13(17-10)12-5-3-7-22-12/h3,5,7,9,11H,2,4,6,8H2,1H3,(H2,16,21)
• InChIKey: RQNZSYYIOONXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-methyl-N2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-methyl-N2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-methyl-N~2~-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0862949
• LogD (pH = 7.4): 1.0863206
• Log P: 1.0863209
• Molar Refractivity: 99.2128 cm^3
• Polarizability: 34.68199 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -3.0
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4