1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine

• ChemBase ID: 252214
• Molecular Formular: C14H16ClN3S
• Molecular Mass: 293.81494
• Monoisotopic Mass: 293.07534621
• SMILES: c1(nc(cs1)c1ccc(cc1)Cl)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClN3S/c1-17-6-8-18(9-7-17)14-16-13(10-19-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
• InChIKey: OSXJSKSNKSLVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine
• Synonyms: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine

Database IDs

• MDL Number: MFCD08444229
• PubChem SID: 164308124
• PubChem CID: 16227126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0992157
• LogD (pH = 7.4): 3.6496825
• Log P: 3.9085724
• Molar Refractivity: 80.7874 cm^3
• Polarizability: 32.046387 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%