N-(3-methyl-1,2-thiazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 593361
• Molecular Formular: C13H15N3OS2
• Molecular Mass: 293.4077
• Monoisotopic Mass: 293.06565412
• SMILES: s1c(C(=O)Nc2cc(ns2)C)ccc1C1NCCC1
• Canonical SMILES: Cc1nsc(c1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C13H15N3OS2/c1-8-7-12(19-16-8)15-13(17)11-5-4-10(18-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H,15,17)
• InChIKey: XQEIPKHCTIQCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1,2-thiazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-methyl-1,2-thiazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(3-methyl-5-isothiazolyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7519302
• LogD (pH = 7.4): 0.43745694
• Log P: 2.205194
• Molar Refractivity: 78.4171 cm^3
• Polarizability: 29.367775 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -2.94
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3