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

C26H27N7O5S — CID 142435211

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

7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435211) has the molecular formula C26H27N7O5S and a molecular weight of 549.61 g/mol. Its IUPAC name is 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142435211
• Molecular Formula: C26H27N7O5S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.18
• IUPAC Name: 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCNC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(-c5ccc(C)nc5)ns4)c3n2)C1
• InChI: InChI=1S/C26H27N7O5S/c1-4-38-8-7-27-24(35)17-11-32(12-17)19-9-14(2)20-21(34)18(25(36)37)13-33(23(20)29-19)26-30-22(31-39-26)16-6-5-15(3)28-10-16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H,27,35)(H,36,37)
• InChIKey: ZUGCTBCRXGXURA-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	2.20
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-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 142435211) is 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(-c5ccc(C)nc5)ns4)c3n2)C1.

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

The InChIKey is ZUGCTBCRXGXURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5S/c1-4-38-8-7-27-24(35)17-11-32(12-17)19-9-14(2)20-21(34)18(25(36)37)13-33(23(20)29-19)26-30-22(31-39-26)16-6-5-15(3)28-10-16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H,27,35)(H,36,37).

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

7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 549.61 g/mol, XLogP of 2.20, 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-1-[3-(6-methyl-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).