1-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl}piperazine

• ChemBase ID: 117310
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1c(csc1CN1CCNCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)CN1CCNCC1
• InChI: InChI=1S/C15H19N3OS/c1-19-13-4-2-12(3-5-13)14-11-20-15(17-14)10-18-8-6-16-7-9-18/h2-5,11,16H,6-10H2,1H3
• InChIKey: BJJMSXBDJUKBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl}piperazine
• Synonyms: 1-{[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD11007749
• PubChem SID: 162102671
• PubChem CID: 43841557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.135768
• LogD (pH = 7.4): 0.17885625
• Log P: 1.9860779
• Molar Refractivity: 81.1189 cm^3
• Polarizability: 33.10615 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.394

Product Information

• Purity: 95+%