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

C21H23N5O4S — CID 142435395

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

7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435395) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142435395
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCCC(=O)N(C)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1
• InChI: InChI=1S/C21H23N5O4S/c1-4-5-16(27)24(3)13-9-25(10-13)15-8-12(2)17-18(28)14(20(29)30)11-26(19(17)23-15)21-22-6-7-31-21/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,29,30)
• InChIKey: KRBJAPAFWZKKJE-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142435395) is 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is CCCC(=O)N(C)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1.

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

The InChIKey is KRBJAPAFWZKKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-5-16(27)24(3)13-9-25(10-13)15-8-12(2)17-18(28)14(20(29)30)11-26(19(17)23-15)21-22-6-7-31-21/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,29,30).

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

7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[butanoyl(methyl)amino]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).