methyl 4-amino-2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 42017
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(sc(c1N)C(=O)OC)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1sc(nc1N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2S/c1-22-15(21)13-14(17)18-16(23-13)20-9-7-19(8-10-20)11-12-5-3-2-4-6-12/h2-6H,7-11,17H2,1H3
• InChIKey: OTLZFLBYSVSFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 4-amino-2-(4-benzylpiperazino)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD00139424
• PubChem SID: 162046780
• PubChem CID: 1482458

CALCULATED PROPERTIES

• Acid pKa: 16.617125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7149997
• LogD (pH = 7.4): 3.277588
• Log P: 3.547373
• Molar Refractivity: 92.6543 cm^3
• Polarizability: 34.422806 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%