2-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 358154
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: N1(C(=O)CN(C(=O)Cc2sc(nc2C)C)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-10-23(16-7-5-4-6-15(16)9-20)19(25)11-22(12)18(24)8-17-13(2)21-14(3)26-17/h4-7,12H,8,10-11H2,1-3H3
• InChIKey: FQAIKJIAPJFRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.258721
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1726881
• LogD (pH = 7.4): 1.1745446
• Log P: 1.1745683
• Molar Refractivity: 98.6551 cm^3
• Polarizability: 37.64776 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.6
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3