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

• ChemBase ID: 502293
• Molecular Formular: C12H13N3OS2
• Molecular Mass: 279.38112
• Monoisotopic Mass: 279.05000405
• SMILES: s1c(C(=O)Nc2nccs2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1nccs1
• InChI: InChI=1S/C12H13N3OS2/c16-11(15-12-14-6-7-17-12)10-4-3-9(18-10)8-2-1-5-13-8/h3-4,6-8,13H,1-2,5H2,(H,14,15,16)
• InChIKey: ARMSMQUKQFMFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6741458
• LogD (pH = 7.4): 0.51803833
• Log P: 2.2065804
• Molar Refractivity: 73.4064 cm^3
• Polarizability: 27.609034 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: 1.39
• LOG S: -2.42
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3