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

• ChemBase ID: 117741
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(C(=O)NCCN2CCNCC2)sccc1
• Canonical SMILES: O=C(c1cccs1)NCCN1CCNCC1
• InChI: InChI=1S/C11H17N3OS/c15-11(10-2-1-9-16-10)13-5-8-14-6-3-12-4-7-14/h1-2,9,12H,3-8H2,(H,13,15)
• InChIKey: VNSKJRHHUMAZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11583718
• PubChem SID: 162105798
• PubChem CID: 28273864

CALCULATED PROPERTIES

• Acid pKa: 14.142734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6771116
• LogD (pH = 7.4): -1.3639483
• Log P: 0.4431597
• Molar Refractivity: 65.6975 cm^3
• Polarizability: 25.2141 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.481
• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl