1-[4-phenyl-2-(piperazin-1-yl)-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 115899
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(nc(c(s1)C(=O)C)c1ccccc1)N1CCNCC1
• Canonical SMILES: CC(=O)c1sc(nc1c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C15H17N3OS/c1-11(19)14-13(12-5-3-2-4-6-12)17-15(20-14)18-9-7-16-8-10-18/h2-6,16H,7-10H2,1H3
• InChIKey: AXXJFMSQGBBWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-phenyl-2-(piperazin-1-yl)-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-phenyl-2-(piperazin-1-yl)-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-(4-phenyl-2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone

Database IDs

• MDL Number: MFCD21091745
• PubChem SID: 162100852
• PubChem CID: 52903593

CALCULATED PROPERTIES

• Acid pKa: 14.936352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22295167
• LogD (pH = 7.4): 1.4358553
• Log P: 2.6115668
• Molar Refractivity: 80.8748 cm^3
• Polarizability: 32.10188 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.15

Product Information

• Purity: 95%