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

• ChemBase ID: 856988
• Molecular Formular: C13H19N3O2S2
• Molecular Mass: 313.43886
• Monoisotopic Mass: 313.09186886
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C13H19N3O2S2/c1-9(16-5-3-4-12(16)17)13(18)14-6-10-7-20-11(15-10)8-19-2/h7,9H,3-6,8H2,1-2H3,(H,14,18)
• InChIKey: JOIGXKHLIHWYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.178061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30887502
• LogD (pH = 7.4): 0.30892366
• Log P: 0.3089249
• Molar Refractivity: 80.6717 cm^3
• Polarizability: 31.33137 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.0
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6