N-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 116136
• Molecular Formular: C10H16N4OS
• Molecular Mass: 240.32524
• Monoisotopic Mass: 240.10448215
• SMILES: c1(nc(cs1)CN1CCNCC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1scc(n1)CN1CCNCC1
• InChI: InChI=1S/C10H16N4OS/c1-8(15)12-10-13-9(7-16-10)6-14-4-2-11-3-5-14/h7,11H,2-6H2,1H3,(H,12,13,15)
• InChIKey: UELBDEAGHUNLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD11211641
• PubChem SID: 162102184
• PubChem CID: 43162378

CALCULATED PROPERTIES

• Acid pKa: 10.816664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0749135
• LogD (pH = 7.4): -1.762388
• Log P: -0.08403134
• Molar Refractivity: 64.3786 cm^3
• Polarizability: 24.556042 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.603

Product Information

• Purity: 95+%