7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C26H27FN6O5S — CID 146345713

About 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146345713) has the molecular formula C26H27FN6O5S and a molecular weight of 554.60 g/mol. Its IUPAC name is 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146345713
• Molecular Formula: C26H27FN6O5S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCNC(=O)C(C)CN(C)c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(-c2ccccc2)ns1
• InChI: InChI=1S/C26H27FN6O5S/c1-4-38-11-10-28-24(35)15(2)13-32(3)23-19(27)12-17-20(34)18(25(36)37)14-33(22(17)30-23)26-29-21(31-39-26)16-8-6-5-7-9-16/h5-9,12,14-15H,4,10-11,13H2,1-3H3,(H,28,35)(H,36,37)
• InChIKey: DYUQKHOUZYBWTM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
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-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 146345713) is 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(=O)C(C)CN(C)c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(-c2ccccc2)ns1.

What is the InChIKey of 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is DYUQKHOUZYBWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O5S/c1-4-38-11-10-28-24(35)15(2)13-32(3)23-19(27)12-17-20(34)18(25(36)37)14-33(22(17)30-23)26-29-21(31-39-26)16-8-6-5-7-9-16/h5-9,12,14-15H,4,10-11,13H2,1-3H3,(H,28,35)(H,36,37).

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

7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 554.60 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-(2-ethoxyethylamino)-2-methyl-3-oxopropyl]-methylamino]-6-fluoro-4-oxo-1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).