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

C27H27N5O5S — CID 142435682

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

7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435682) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142435682
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCNC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(-c5ccccc5)cs4)c3n2)C1
• InChI: InChI=1S/C27H27N5O5S/c1-3-37-10-9-28-25(34)18-12-31(13-18)21-11-16(2)22-23(33)19(26(35)36)14-32(24(22)30-21)27-29-20(15-38-27)17-7-5-4-6-8-17/h4-8,11,14-15,18H,3,9-10,12-13H2,1-2H3,(H,28,34)(H,35,36)
• InChIKey: BGGLCRWVYJBBIX-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142435682) is 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-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-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(-c5ccccc5)cs4)c3n2)C1.

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

The InChIKey is BGGLCRWVYJBBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-3-37-10-9-28-25(34)18-12-31(13-18)21-11-16(2)22-23(33)19(26(35)36)14-32(24(22)30-21)27-29-20(15-38-27)17-7-5-4-6-8-17/h4-8,11,14-15,18H,3,9-10,12-13H2,1-2H3,(H,28,34)(H,35,36).

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

7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).