6,6-dimethyl-5-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide

• ChemBase ID: 397302
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: c1(nc(cs1)CNC(=O)C1NC(=O)C(SC1)(C)C)N1CCCC1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H22N4O2S2/c1-15(2)13(21)18-11(9-23-15)12(20)16-7-10-8-22-14(17-10)19-5-3-4-6-19/h8,11H,3-7,9H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: CXNDREZPDQEPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-5-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-5-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-5-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]thiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1464031
• LogD (pH = 7.4): 1.1465707
• Log P: 1.1467843
• Molar Refractivity: 92.5747 cm^3
• Polarizability: 35.433628 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.2
• LOG S: -2.92
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4