5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C21H19N7O4S — CID 169098438

About 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 169098438) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 169098438
• Molecular Formula: C21H19N7O4S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.12
• IUPAC Name: 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C2CN(c3cc(C)c4c(=O)c(C(=O)O)cn(-c5ncns5)c4n3)C2)[nH]1
• InChI: InChI=1S/C21H19N7O4S/c1-10-5-15(27-6-12(7-27)19(30)25-14-4-3-11(2)24-14)26-18-16(10)17(29)13(20(31)32)8-28(18)21-22-9-23-33-21/h3-5,8-9,12,24H,6-7H2,1-2H3,(H,25,30)(H,31,32)
• InChIKey: ZQZSMXCNHQZFGY-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 169098438) is 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is Cc1ccc(NC(=O)C2CN(c3cc(C)c4c(=O)c(C(=O)O)cn(-c5ncns5)c4n3)C2)[nH]1.

What is the InChIKey of 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is ZQZSMXCNHQZFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c1-10-5-15(27-6-12(7-27)19(30)25-14-4-3-11(2)24-14)26-18-16(10)17(29)13(20(31)32)8-28(18)21-22-9-23-33-21/h3-5,8-9,12,24H,6-7H2,1-2H3,(H,25,30)(H,31,32).

What are the key properties of 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 169098438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).