7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C20H20FN5O5S — CID 162141297

About 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 162141297) has the molecular formula C20H20FN5O5S and a molecular weight of 461.48 g/mol. Its IUPAC name is 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 162141297
• Molecular Formula: C20H20FN5O5S
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.12
• IUPAC Name: 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCCC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1
• InChI: InChI=1S/C20H20FN5O5S/c1-2-31-5-3-4-15(27)11-7-25(8-11)18-14(21)6-12-16(28)13(19(29)30)9-26(17(12)24-18)20-22-10-23-32-20/h6,9-11H,2-5,7-8H2,1H3,(H,29,30)
• InChIKey: ZJYPHFMVTRNOJE-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 127.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 162141297) is 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is CCOCCCC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1.

What is the InChIKey of 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is ZJYPHFMVTRNOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5S/c1-2-31-5-3-4-15(27)11-7-25(8-11)18-14(21)6-12-16(28)13(19(29)30)9-26(17(12)24-18)20-22-10-23-32-20/h6,9-11H,2-5,7-8H2,1H3,(H,29,30).

What are the key properties of 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 461.48 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4-ethoxybutanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 162141297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).