N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase ID: 320437
• Molecular Formular: C12H17N3O3S2
• Molecular Mass: 315.41168
• Monoisotopic Mass: 315.07113342
• SMILES: C(=O)(C(=O)NCc1nc(sc1)CSC)N1CCOCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C12H17N3O3S2/c1-19-8-10-14-9(7-20-10)6-13-11(16)12(17)15-2-4-18-5-3-15/h7H,2-6,8H2,1H3,(H,13,16)
• InChIKey: ZUPKJQGIWAVJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-morpholin-4-yl-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.6655445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.223782
• LogD (pH = 7.4): -0.22375341
• Log P: -0.2237319
• Molar Refractivity: 78.0673 cm^3
• Polarizability: 30.242714 Å^3
• Polar Surface Area: 71.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -2.13
• Polar Surface Area: 71.53 Å^2