2-(piperazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide dihydrochloride

• ChemBase ID: 74375
• Molecular Formular: C9H16Cl2N4OS
• Molecular Mass: 299.22054
• Monoisotopic Mass: 298.04218751
• SMILES: n1c(NC(=O)CN2CCNCC2)scc1.Cl.Cl
• Canonical SMILES: O=C(Nc1nccs1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H14N4OS.2ClH/c14-8(12-9-11-3-6-15-9)7-13-4-1-10-2-5-13;;/h3,6,10H,1-2,4-5,7H2,(H,11,12,14);2*1H
• InChIKey: QRLHMVLCECKSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide dihydrochloride
• Synonyms: 2-(Piperazin-1-yl)acetic acid N-(2-thiazolyl)amide dihydrochloride

Database IDs

• MDL Number: MFCD03844728
• PubChem SID: 162039294
• PubChem CID: 44119132

CALCULATED PROPERTIES

• Acid pKa: 10.623704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1086583
• LogD (pH = 7.4): -1.6081184
• Log P: -0.21335413
• Molar Refractivity: 59.7871 cm^3
• Polarizability: 22.726631 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant