2-(piperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 35428
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: s1c(ccc1)CNC(=O)CN1CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCc1cccs1
• InChI: InChI=1S/C11H17N3OS/c15-11(9-14-5-3-12-4-6-14)13-8-10-2-1-7-16-10/h1-2,7,12H,3-6,8-9H2,(H,13,15)
• InChIKey: MTNFQMZEPSTTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-Piperazin-1-yl-N-(thien-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD11108817
• PubChem SID: 160998735
• PubChem CID: 17221284

CALCULATED PROPERTIES

• Acid pKa: 14.4321575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.834126
• LogD (pH = 7.4): -1.3331764
• Log P: 0.18631236
• Molar Refractivity: 65.0495 cm^3
• Polarizability: 25.40917 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false