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

• ChemBase ID: 402610
• Molecular Formular: C16H16N4OS3
• Molecular Mass: 376.51944
• Monoisotopic Mass: 376.04862415
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H16N4OS3/c21-14(12-10-23-15(19-12)13-4-3-7-22-13)17-8-11-9-24-16(18-11)20-5-1-2-6-20/h3-4,7,9-10H,1-2,5-6,8H2,(H,17,21)
• InChIKey: KZBUWBZZQZTUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5565743
• LogD (pH = 7.4): 3.556948
• Log P: 3.5569527
• Molar Refractivity: 107.6027 cm^3
• Polarizability: 36.956154 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5