N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide

C26H27N3O5S — CID 55878258

About N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide

N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide (PubChem CID 55878258) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide
• PubChem CID: 55878258
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide
• SMILES: CC(NC(=O)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H27N3O5S/c1-18(20-11-8-12-21(15-20)29(32)33)27-26(31)25-22(16-23(35-25)19-9-4-2-5-10-19)34-17-24(30)28-13-6-3-7-14-28/h2,4-5,8-12,15-16,18H,3,6-7,13-14,17H2,1H3,(H,27,31)
• InChIKey: JGOHRGCZRBLBHH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide?

The IUPAC name of N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide (CID 55878258) is N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide is CC(NC(=O)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide?

The InChIKey is JGOHRGCZRBLBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18(20-11-8-12-21(15-20)29(32)33)27-26(31)25-22(16-23(35-25)19-9-4-2-5-10-19)34-17-24(30)28-13-6-3-7-14-28/h2,4-5,8-12,15-16,18H,3,6-7,13-14,17H2,1H3,(H,27,31).

What are the key properties of N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide?

N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-nitrophenyl)ethyl]-3-(2-oxo-2-piperidin-1-ylethoxy)-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 55878258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).