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

C39H37F2N7O8S — CID 156507668

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 156507668) has the molecular formula C39H37F2N7O8S and a molecular weight of 801.83 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 156507668
• Molecular Formula: C39H37F2N7O8S
• Molecular Weight: 801.83 g/mol
• Exact Mass: 801.24
• IUPAC Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3F)cc21
• InChI: InChI=1S/C39H37F2N7O8S/c1-45-31-16-23(7-10-29(31)48(39(45)53)30-11-12-33(49)43-38(30)52)26-13-14-46(18-28(26)40)19-34(50)42-25-8-9-27-24(15-25)17-32(56-21-22-5-3-2-4-6-22)37(36(27)41)47-20-35(51)44-57(47,54)55/h2-10,15-17,26,28,30H,11-14,18-21H2,1H3,(H,42,50)(H,44,51)(H,43,49,52)
• InChIKey: NAJOQMYIEIJNSG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 181.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.83
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 156507668) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3F)cc21.

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

The InChIKey is NAJOQMYIEIJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N7O8S/c1-45-31-16-23(7-10-29(31)48(39(45)53)30-11-12-33(49)43-38(30)52)26-13-14-46(18-28(26)40)19-34(50)42-25-8-9-27-24(15-25)17-32(56-21-22-5-3-2-4-6-22)37(36(27)41)47-20-35(51)44-57(47,54)55/h2-10,15-17,26,28,30H,11-14,18-21H2,1H3,(H,42,50)(H,44,51)(H,43,49,52).

What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide has a molecular weight of 801.83 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 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-fluoropiperidin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is sourced from PubChem (CID 156507668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).