ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

C28H36N6O7S — CID 142434581

About ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 142434581) has the molecular formula C28H36N6O7S and a molecular weight of 600.70 g/mol. Its IUPAC name is ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 142434581
• Molecular Formula: C28H36N6O7S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.24
• IUPAC Name: ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2nc(COCCOC)ns2)c2nc(N3CC(C(=O)NCC4CCCCO4)C3)cc(C)c2c1=O
• InChI: InChI=1S/C28H36N6O7S/c1-4-40-27(37)20-15-34(28-30-21(32-42-28)16-39-10-9-38-3)25-23(24(20)35)17(2)11-22(31-25)33-13-18(14-33)26(36)29-12-19-7-5-6-8-41-19/h11,15,18-19H,4-10,12-14,16H2,1-3H3,(H,29,36)
• InChIKey: FUERNROEJDNCHU-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 142434581) is ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nc(COCCOC)ns2)c2nc(N3CC(C(=O)NCC4CCCCO4)C3)cc(C)c2c1=O.

What is the InChIKey of ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is FUERNROEJDNCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7S/c1-4-40-27(37)20-15-34(28-30-21(32-42-28)16-39-10-9-38-3)25-23(24(20)35)17(2)11-22(31-25)33-13-18(14-33)26(36)29-12-19-7-5-6-8-41-19/h11,15,18-19H,4-10,12-14,16H2,1-3H3,(H,29,36).

What are the key properties of ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 2.01, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(2-methoxyethoxymethyl)-1,2,4-thiadiazol-5-yl]-5-methyl-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 142434581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).