7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C22H19N7O5S — CID 162030653

About 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 162030653) has the molecular formula C22H19N7O5S and a molecular weight of 493.51 g/mol. Its IUPAC name is 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 162030653
• Molecular Formula: C22H19N7O5S
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.12
• IUPAC Name: 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1cc(C)nc(CC(=O)C2CN(c3ccc4c(=O)c(C(=O)O)cn(-c5ncns5)c4n3)C2)n1
• InChI: InChI=1S/C22H19N7O5S/c1-11-5-18(34-2)26-16(25-11)6-15(30)12-7-28(8-12)17-4-3-13-19(31)14(21(32)33)9-29(20(13)27-17)22-23-10-24-35-22/h3-5,9-10,12H,6-8H2,1-2H3,(H,32,33)
• InChIKey: YVZALLOUNFQRHW-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 153.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 162030653) is 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is COc1cc(C)nc(CC(=O)C2CN(c3ccc4c(=O)c(C(=O)O)cn(-c5ncns5)c4n3)C2)n1.

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

The InChIKey is YVZALLOUNFQRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5S/c1-11-5-18(34-2)26-16(25-11)6-15(30)12-7-28(8-12)17-4-3-13-19(31)14(21(32)33)9-29(20(13)27-17)22-23-10-24-35-22/h3-5,9-10,12H,6-8H2,1-2H3,(H,32,33).

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

7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 493.51 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-(4-methoxy-6-methylpyrimidin-2-yl)acetyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 162030653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).