2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-5-(thiophen-2-yl)cyclohexane-1,3-dione

• ChemBase ID: 34178
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1sccc1
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1cccs1
• InChI: InChI=1S/C17H23N3O2S/c21-15-10-13(17-2-1-9-23-17)11-16(22)14(15)12-19-5-8-20-6-3-18-4-7-20/h1-2,9,12-13,18-19H,3-8,10-11H2/b14-12-
• InChIKey: FTCBNFDTFOYQNE-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-5-(thiophen-2-yl)cyclohexane-1,3-dione
• IUPAC Traditional name: 2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-5-(thiophen-2-yl)cyclohexane-1,3-dione
• Synonyms: 2-{[(2-Piperazin-1-ylethyl)amino]methylene}-5-thien-2-ylcyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD03144060
• PubChem SID: 160997485
• PubChem CID: 1887941

CALCULATED PROPERTIES

• Acid pKa: 17.516172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.765361
• LogD (pH = 7.4): -0.32257986
• Log P: 1.2936262
• Molar Refractivity: 92.1133 cm^3
• Polarizability: 35.562344 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false