2-[4-(2-methyl-1,3-benzothiazole-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 692678
• Molecular Formular: C20H16N4O2S
• Molecular Mass: 376.43164
• Monoisotopic Mass: 376.09939677
• SMILES: N1(C(=O)CN(C(=O)c2cc3nc(sc3cc2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H16N4O2S/c1-13-22-16-10-14(6-7-18(16)27-13)20(26)23-8-9-24(19(25)12-23)17-5-3-2-4-15(17)11-21/h2-7,10H,8-9,12H2,1H3
• InChIKey: ONGVIFWEXAQXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9952817
• LogD (pH = 7.4): 1.9954492
• Log P: 1.9954515
• Molar Refractivity: 101.6716 cm^3
• Polarizability: 39.478523 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -3.06
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 2