5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

C22H22FN5O5S-2 — CID 22346335

About 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (PubChem CID 22346335) has the molecular formula C22H22FN5O5S-2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
• PubChem CID: 22346335
• Molecular Formula: C22H22FN5O5S-2
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.13
• IUPAC Name: 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
• SMILES: CCN1CCS([O-])([O-])N(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O
• InChI: InChI=1S/C22H24FN5O5S/c1-2-27-10-11-34(32,33)28(13-17(27)29)21-16-4-3-9-24-18(16)20(30)19(26-21)22(31)25-12-14-5-7-15(23)8-6-14/h3-9,30,32-33H,2,10-13H2,1H3,(H,25,31)/p-2
• InChIKey: JGNSLJHZXWOPJJ-UHFFFAOYSA-L
• XLogP: 2.05
• TPSA: 144.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?

The IUPAC name of 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (CID 22346335) is 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.

What is the SMILES notation for 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?

The canonical SMILES for 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is CCN1CCS([O-])([O-])N(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O.

What is the InChIKey of 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?

The InChIKey is JGNSLJHZXWOPJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24FN5O5S/c1-2-27-10-11-34(32,33)28(13-17(27)29)21-16-4-3-9-24-18(16)20(30)19(26-21)22(31)25-12-14-5-7-15(23)8-6-14/h3-9,30,32-33H,2,10-13H2,1H3,(H,25,31)/p-2.

What are the key properties of 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?

5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 22346335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).