N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 532969
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(nc(sc1)C)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C15H17N3O3S/c1-10-16-12(9-22-10)14(19)17-11-4-2-6-18(8-11)15(20)13-5-3-7-21-13/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,17,19)
• InChIKey: XMGDLZJDHQPVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84079146
• LogD (pH = 7.4): 0.84079444
• Log P: 0.8407945
• Molar Refractivity: 81.8731 cm^3
• Polarizability: 30.612488 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.93
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3