N-[2-(piperazin-1-yl)ethyl]thiophene-3-carboxamide

• ChemBase ID: 117742
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(C(=O)NCCN2CCNCC2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCCN1CCNCC1
• InChI: InChI=1S/C11H17N3OS/c15-11(10-1-8-16-9-10)13-4-7-14-5-2-12-3-6-14/h1,8-9,12H,2-7H2,(H,13,15)
• InChIKey: DIYZVHNATIHGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperazin-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[2-(piperazin-1-yl)ethyl]thiophene-3-carboxamide
• Synonyms: N-(2-piperazin-1-ylethyl)thiophene-3-carboxamide dihydrochloride

Database IDs

• PubChem SID: 162107193
• PubChem CID: 43600270

CALCULATED PROPERTIES

• Acid pKa: 14.944454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8153605
• LogD (pH = 7.4): -1.5000817
• Log P: 0.3107203
• Molar Refractivity: 65.9134 cm^3
• Polarizability: 25.208576 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.1

Product Information

• Purity: 95+%
• Salt Data: 2 HCl