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

C34H29FN6O9S — CID 166549532

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

2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 166549532) has the molecular formula C34H29FN6O9S and a molecular weight of 716.70 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 166549532
• Molecular Formula: C34H29FN6O9S
• Molecular Weight: 716.70 g/mol
• Exact Mass: 716.17
• IUPAC Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• SMILES: COc1cc(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(O)cc3c2)ccc1-c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C34H29FN6O9S/c1-39-25-14-18(4-8-23(25)41(34(39)47)24-9-10-28(43)37-33(24)46)21-6-3-17(11-27(21)50-2)12-29(44)36-20-5-7-22-19(13-20)15-26(42)32(31(22)35)40-16-30(45)38-51(40,48)49/h3-8,11,13-15,24,42H,9-10,12,16H2,1-2H3,(H,36,44)(H,38,45)(H,37,43,46)
• InChIKey: RQSFGIXTRZWTEG-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 198.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.70
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 166549532) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is COc1cc(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(O)cc3c2)ccc1-c1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.

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

The InChIKey is RQSFGIXTRZWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O9S/c1-39-25-14-18(4-8-23(25)41(34(39)47)24-9-10-28(43)37-33(24)46)21-6-3-17(11-27(21)50-2)12-29(44)36-20-5-7-22-19(13-20)15-26(42)32(31(22)35)40-16-30(45)38-51(40,48)49/h3-8,11,13-15,24,42H,9-10,12,16H2,1-2H3,(H,36,44)(H,38,45)(H,37,43,46).

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

2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-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 716.70 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methoxyphenyl]-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 166549532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).