4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 241322
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1c(scc1CN1CCN(Cc2ccccc2)CC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H20N4S/c16-15-17-14(12-20-15)11-19-8-6-18(7-9-19)10-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,16,17)
• InChIKey: PQTVXVNFGDCNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12460115
• PubChem SID: 164297232
• PubChem CID: 43216811

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29425877
• LogD (pH = 7.4): 1.4700949
• Log P: 2.081824
• Molar Refractivity: 84.1233 cm^3
• Polarizability: 32.195606 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.259

Product Information

• Purity: 95%