2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

C33H33FN8O8S — CID 166549776

About 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide

2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 166549776) has the molecular formula C33H33FN8O8S and a molecular weight of 720.74 g/mol. Its IUPAC name is 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 166549776
• Molecular Formula: C33H33FN8O8S
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.21
• IUPAC Name: 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC4CCC3CN4CC(=O)Nc3ccc4c(F)c(N5CC(=O)NS5(=O)=O)c(O)cc4c3)cc21
• InChI: InChI=1S/C33H33FN8O8S/c1-38-25-12-19(5-7-23(25)42(33(38)48)24-8-9-27(44)36-32(24)47)40-14-20-3-4-21(40)13-39(20)15-28(45)35-18-2-6-22-17(10-18)11-26(43)31(30(22)34)41-16-29(46)37-51(41,49)50/h2,5-7,10-12,20-21,24,43H,3-4,8-9,13-16H2,1H3,(H,35,45)(H,37,46)(H,36,44,47)
• InChIKey: ACWIBMSHYNTYAZ-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 195.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The IUPAC name of 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 166549776) is 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide.

What is the SMILES notation for 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The canonical SMILES for 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC4CCC3CN4CC(=O)Nc3ccc4c(F)c(N5CC(=O)NS5(=O)=O)c(O)cc4c3)cc21.

What is the InChIKey of 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

The InChIKey is ACWIBMSHYNTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O8S/c1-38-25-12-19(5-7-23(25)42(33(38)48)24-8-9-27(44)36-32(24)47)40-14-20-3-4-21(40)13-39(20)15-28(45)35-18-2-6-22-17(10-18)11-26(43)31(30(22)34)41-16-29(46)37-51(41,49)50/h2,5-7,10-12,20-21,24,43H,3-4,8-9,13-16H2,1H3,(H,35,45)(H,37,46)(H,36,44,47).

What are the key properties of 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide?

2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 720.74 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 166549776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).