1-(2-chlorophenyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 415123
• Molecular Formular: C16H17ClN4O2S
• Molecular Mass: 364.84978
• Monoisotopic Mass: 364.07607448
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O2S/c1-2-5-12-15(24-19-18-12)16(23)20-8-9-21(14(22)10-20)13-7-4-3-6-11(13)17/h3-4,6-7H,2,5,8-10H2,1H3
• InChIKey: MQESHXKSZJZDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259272
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4777608
• LogD (pH = 7.4): 2.4777608
• Log P: 2.477761
• Molar Refractivity: 93.1449 cm^3
• Polarizability: 34.975132 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.54
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4