2-[(methylcarbamoyl)methyl]-N-[3-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 790617
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C15H20N4O3S/c1-16-13(20)9-12-14(21)17-6-7-19(12)15(22)18-10-4-3-5-11(8-10)23-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,17,21)(H,18,22)
• InChIKey: XQQBBMKDDNNOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylcarbamoyl)methyl]-N-[3-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-[(methylcarbamoyl)methyl]-N-[3-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• Synonyms: 2-[2-(methylamino)-2-oxoethyl]-N-[3-(methylthio)phenyl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.014877
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.0198575
• LogD (pH = 7.4): 0.019856533
• Log P: 0.01985752
• Molar Refractivity: 90.2327 cm^3
• Polarizability: 34.017906 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.22
• LOG S: -1.92
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4