1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide

C26H28F2N4O3S — CID 139562639

About 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide

1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 139562639) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 139562639
• Molecular Formula: C26H28F2N4O3S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide
• SMILES: C=CCC(CC)CCNC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCS(=O)C3)ccc2c1=O
• InChI: InChI=1S/C26H28F2N4O3S/c1-3-5-17(4-2)10-11-29-26(34)20-15-32(22-8-6-18(27)14-21(22)28)25-19(24(20)33)7-9-23(30-25)31-12-13-36(35)16-31/h3,6-9,14-15,17H,1,4-5,10-13,16H2,2H3,(H,29,34)
• InChIKey: TVQCAHKQTHHVCX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide (CID 139562639) is 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide is C=CCC(CC)CCNC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCS(=O)C3)ccc2c1=O.

What is the InChIKey of 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is TVQCAHKQTHHVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-3-5-17(4-2)10-11-29-26(34)20-15-32(22-8-6-18(27)14-21(22)28)25-19(24(20)33)7-9-23(30-25)31-12-13-36(35)16-31/h3,6-9,14-15,17H,1,4-5,10-13,16H2,2H3,(H,29,34).

What are the key properties of 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide?

1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-N-(3-ethylhex-5-enyl)-4-oxo-7-(1-oxo-1,3-thiazolidin-3-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 139562639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).