7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid

C26H22N6O3S — CID 90682816

About 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 90682816) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 90682816
• Molecular Formula: C26H22N6O3S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.15
• IUPAC Name: 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: O=C(O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
• InChI: InChI=1S/C26H22N6O3S/c33-23-18-8-9-22(29-24(18)32(16-19(23)25(34)35)15-17-5-3-4-10-27-17)30-11-13-31(14-12-30)26-28-20-6-1-2-7-21(20)36-26/h1-10,16H,11-15H2,(H,34,35)
• InChIKey: LSFPXRIJSUKYGW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid (CID 90682816) is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.

What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is LSFPXRIJSUKYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c33-23-18-8-9-22(29-24(18)32(16-19(23)25(34)35)15-17-5-3-4-10-27-17)30-11-13-31(14-12-30)26-28-20-6-1-2-7-21(20)36-26/h1-10,16H,11-15H2,(H,34,35).

What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid?

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 498.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90682816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).