4-{4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 515633
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C18H19N5O2S/c1-3-20-18-21-12(2)16(26-18)17(25)22-8-9-23(15(24)11-22)14-6-4-13(10-19)5-7-14/h4-7H,3,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: XQSKRRKOEVGHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1684203
• LogD (pH = 7.4): 1.1685969
• Log P: 1.1685992
• Molar Refractivity: 100.1599 cm^3
• Polarizability: 36.849808 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.5
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4