4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide

C34H30FN7O9S — CID 156507840

About 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide

4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide (PubChem CID 156507840) has the molecular formula C34H30FN7O9S and a molecular weight of 731.72 g/mol. Its IUPAC name is 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide
• PubChem CID: 156507840
• Molecular Formula: C34H30FN7O9S
• Molecular Weight: 731.72 g/mol
• Exact Mass: 731.18
• IUPAC Name: 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Nc3ccc(C(=O)NCCOc4ccc5cc(O)c(N6CC(=O)NS6(=O)=O)c(F)c5c4)cc3)cc21
• InChI: InChI=1S/C34H30FN7O9S/c1-40-26-15-21(7-9-24(26)42(34(40)48)25-10-11-28(44)38-33(25)47)37-20-5-2-18(3-6-20)32(46)36-12-13-51-22-8-4-19-14-27(43)31(30(35)23(19)16-22)41-17-29(45)39-52(41,49)50/h2-9,14-16,25,37,43H,10-13,17H2,1H3,(H,36,46)(H,39,45)(H,38,44,47)
• InChIKey: FLFLQRJHNZICDC-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 210.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.72
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide?

The IUPAC name of 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide (CID 156507840) is 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide.

What is the SMILES notation for 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide?

The canonical SMILES for 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Nc3ccc(C(=O)NCCOc4ccc5cc(O)c(N6CC(=O)NS6(=O)=O)c(F)c5c4)cc3)cc21.

What is the InChIKey of 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide?

The InChIKey is FLFLQRJHNZICDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O9S/c1-40-26-15-21(7-9-24(26)42(34(40)48)25-10-11-28(44)38-33(25)47)37-20-5-2-18(3-6-20)32(46)36-12-13-51-22-8-4-19-14-27(43)31(30(35)23(19)16-22)41-17-29(45)39-52(41,49)50/h2-9,14-16,25,37,43H,10-13,17H2,1H3,(H,36,46)(H,39,45)(H,38,44,47).

What are the key properties of 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide?

4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide has a molecular weight of 731.72 g/mol, XLogP of 2.05, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]-N-[2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]benzamide is sourced from PubChem (CID 156507840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).