5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide

C25H32N4O6S — CID 67800811

About 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide

5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide (PubChem CID 67800811) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide
• PubChem CID: 67800811
• Molecular Formula: C25H32N4O6S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.20
• IUPAC Name: 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide
• SMILES: O=C(CSCCNC(=O)c1ccc([N+](=O)[O-])o1)NC/C=C\COc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C25H32N4O6S/c30-23(19-36-16-12-27-25(31)22-9-10-24(35-22)29(32)33)26-11-2-5-15-34-21-8-6-7-20(17-21)18-28-13-3-1-4-14-28/h2,5-10,17H,1,3-4,11-16,18-19H2,(H,26,30)(H,27,31)/b5-2-
• InChIKey: VJKCMEBBLMFQLG-DJWKRKHSSA-N
• XLogP: 3.39
• TPSA: 126.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide?

The IUPAC name of 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide (CID 67800811) is 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide.

What is the SMILES notation for 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide?

The canonical SMILES for 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide is O=C(CSCCNC(=O)c1ccc([N+](=O)[O-])o1)NC/C=C\COc1cccc(CN2CCCCC2)c1.

What is the InChIKey of 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide?

The InChIKey is VJKCMEBBLMFQLG-DJWKRKHSSA-N. The full InChI is InChI=1S/C25H32N4O6S/c30-23(19-36-16-12-27-25(31)22-9-10-24(35-22)29(32)33)26-11-2-5-15-34-21-8-6-7-20(17-21)18-28-13-3-1-4-14-28/h2,5-10,17H,1,3-4,11-16,18-19H2,(H,26,30)(H,27,31)/b5-2-.

What are the key properties of 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide?

5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide is sourced from PubChem (CID 67800811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).