N-{2-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 658917
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: N1C(=O)C(SCC1C(=O)NCCNC(=O)c1cnccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H20N4O3S/c1-15(2)14(22)19-11(9-23-15)13(21)18-7-6-17-12(20)10-4-3-5-16-8-10/h3-5,8,11H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)
• InChIKey: FXMNCKZXIBNEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: 6,6-dimethyl-5-oxo-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}thiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.684215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86278397
• LogD (pH = 7.4): -0.85794467
• Log P: -0.85768
• Molar Refractivity: 87.7402 cm^3
• Polarizability: 33.660927 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -2.56
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5