7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C25H25N7O5S — CID 142435394

About 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435394) has the molecular formula C25H25N7O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142435394
• Molecular Formula: C25H25N7O5S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.16
• IUPAC Name: 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCNC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(-c5ccccn5)ns4)c3n2)C1
• InChI: InChI=1S/C25H25N7O5S/c1-3-37-9-8-27-23(34)15-11-31(12-15)18-10-14(2)19-20(33)16(24(35)36)13-32(22(19)28-18)25-29-21(30-38-25)17-6-4-5-7-26-17/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,27,34)(H,35,36)
• InChIKey: WCTZSKAQUBGZDG-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142435394) is 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(-c5ccccn5)ns4)c3n2)C1.

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

The InChIKey is WCTZSKAQUBGZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O5S/c1-3-37-9-8-27-23(34)15-11-31(12-15)18-10-14(2)19-20(33)16(24(35)36)13-32(22(19)28-18)25-29-21(30-38-25)17-6-4-5-7-26-17/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,27,34)(H,35,36).

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

7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 535.59 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).