2-amino-4-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 433318
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(c(nc(s1)N)CC)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCc1nc(sc1C(=O)NC1CCCN(C1)C(=O)c1ccco1)N
• InChI: InChI=1S/C16H20N4O3S/c1-2-11-13(24-16(17)19-11)14(21)18-10-5-3-7-20(9-10)15(22)12-6-4-8-23-12/h4,6,8,10H,2-3,5,7,9H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: FJMOQKPHQKTFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[1-(2-furoyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1494493
• LogD (pH = 7.4): 1.1515224
• Log P: 1.151549
• Molar Refractivity: 90.9806 cm^3
• Polarizability: 33.596317 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.37
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4