N1,N1-dimethyl-N3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 524924
• Molecular Formular: C15H24N4O2S2
• Molecular Mass: 356.50666
• Monoisotopic Mass: 356.13406803
• SMILES: C(=O)(N1CC(C(=O)NCc2nc(sc2)CSC)CCC1)N(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C15H24N4O2S2/c1-18(2)15(21)19-6-4-5-11(8-19)14(20)16-7-12-9-23-13(17-12)10-22-3/h9,11H,4-8,10H2,1-3H3,(H,16,20)
• InChIKey: UHDWEIBKLAEHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-1,3-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~3~-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37794906
• LogD (pH = 7.4): 0.37799835
• Log P: 0.3779991
• Molar Refractivity: 93.8959 cm^3
• Polarizability: 36.147903 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.46
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5