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

C22H23N7O4S2 — CID 146345095

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

7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146345095) has the molecular formula C22H23N7O4S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]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-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146345095
• Molecular Formula: C22H23N7O4S2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.13
• IUPAC Name: 7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCCc1nnc(NC(O)C2CN(c3cc(C)c4c(=O)c(C(=O)O)cn(-c5nccs5)c4n3)C2)s1
• InChI: InChI=1S/C22H23N7O4S2/c1-3-4-15-26-27-21(35-15)25-19(31)12-8-28(9-12)14-7-11(2)16-17(30)13(20(32)33)10-29(18(16)24-14)22-23-5-6-34-22/h5-7,10,12,19,31H,3-4,8-9H2,1-2H3,(H,25,27)(H,32,33)
• InChIKey: CSIAUHCRRUDZSD-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 146.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]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-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 146345095) is 7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]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-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]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-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is CCCc1nnc(NC(O)C2CN(c3cc(C)c4c(=O)c(C(=O)O)cn(-c5nccs5)c4n3)C2)s1.

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

The InChIKey is CSIAUHCRRUDZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S2/c1-3-4-15-26-27-21(35-15)25-19(31)12-8-28(9-12)14-7-11(2)16-17(30)13(20(32)33)10-29(18(16)24-14)22-23-5-6-34-22/h5-7,10,12,19,31H,3-4,8-9H2,1-2H3,(H,25,27)(H,32,33).

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

7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 513.61 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[hydroxy-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]methyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146345095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).