2-(2-amino-1,3-thiazol-4-yl)-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 115721
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n1c(scc1CC(=O)N1CCN(CC1)c1ccccc1)N
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)Cc1csc(n1)N
• InChI: InChI=1S/C15H18N4OS/c16-15-17-12(11-21-15)10-14(20)19-8-6-18(7-9-19)13-4-2-1-3-5-13/h1-5,11H,6-10H2,(H2,16,17)
• InChIKey: FUXSXTLOFWEMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
• Synonyms: 4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09743137
• PubChem SID: 162100425
• PubChem CID: 42281646

CALCULATED PROPERTIES

• Acid pKa: 16.703447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8440794
• LogD (pH = 7.4): 1.8890096
• Log P: 1.8896105
• Molar Refractivity: 84.5399 cm^3
• Polarizability: 31.512089 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.891

Product Information

• Purity: 95+%