1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H22FN5O5S — CID 142434648

About 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434648) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434648
• Molecular Formula: C22H22FN5O5S
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.13
• IUPAC Name: 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ncc(F)s2)c2nc(N3CC(C(=O)NCC4CCCCO4)C3)ccc2c1=O
• InChI: InChI=1S/C22H22FN5O5S/c23-16-8-25-22(34-16)28-11-15(21(31)32)18(29)14-4-5-17(26-19(14)28)27-9-12(10-27)20(30)24-7-13-3-1-2-6-33-13/h4-5,8,11-13H,1-3,6-7,9-10H2,(H,24,30)(H,31,32)
• InChIKey: BCURRIQCVUUVAU-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 142434648) is 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(-c2ncc(F)s2)c2nc(N3CC(C(=O)NCC4CCCCO4)C3)ccc2c1=O.

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

The InChIKey is BCURRIQCVUUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c23-16-8-25-22(34-16)28-11-15(21(31)32)18(29)14-4-5-17(26-19(14)28)27-9-12(10-27)20(30)24-7-13-3-1-2-6-33-13/h4-5,8,11-13H,1-3,6-7,9-10H2,(H,24,30)(H,31,32).

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

1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 487.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-1,3-thiazol-2-yl)-7-[3-(oxan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).