N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 682902
• Molecular Formular: C18H18N4O2S2
• Molecular Mass: 386.49112
• Monoisotopic Mass: 386.08711784
• SMILES: N1(C(=O)c2[nH]ccc2)C(c2sc(C(=O)Nc3nc(cs3)C)cc2)CCC1
• Canonical SMILES: Cc1csc(n1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H18N4O2S2/c1-11-10-25-18(20-11)21-16(23)15-7-6-14(26-15)13-5-3-9-22(13)17(24)12-4-2-8-19-12/h2,4,6-8,10,13,19H,3,5,9H2,1H3,(H,20,21,23)
• InChIKey: VCIRYOUKVHXEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1H-pyrrol-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.347225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.072773
• LogD (pH = 7.4): 3.072314
• Log P: 3.0727797
• Molar Refractivity: 102.8706 cm^3
• Polarizability: 38.01056 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -4.05
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4