6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiomorpholine-3-carboxamide

• ChemBase ID: 405629
• Molecular Formular: C14H19N3O2S2
• Molecular Mass: 325.44956
• Monoisotopic Mass: 325.09186886
• SMILES: N1C(=O)C(SCC1C(=O)NCCSc1ncccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C14H19N3O2S2/c1-14(2)13(19)17-10(9-21-14)12(18)16-7-8-20-11-5-3-4-6-15-11/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: PFGCVCYWRAGMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-5-oxo-N-[2-(pyridin-2-ylthio)ethyl]thiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.782423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0274197
• LogD (pH = 7.4): 1.0307882
• Log P: 1.0309929
• Molar Refractivity: 87.0407 cm^3
• Polarizability: 33.838924 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.37
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5