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

C31H30F2N8O8S — CID 166549590

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-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)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 166549590) has the molecular formula C31H30F2N8O8S and a molecular weight of 712.69 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 166549590
• Molecular Formula: C31H30F2N8O8S
• Molecular Weight: 712.69 g/mol
• Exact Mass: 712.19
• IUPAC Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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)c2cc(F)c(N3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(O)cc5c4)CC3)cc21
• InChI: InChI=1S/C31H30F2N8O8S/c1-37-22-13-21(19(32)12-23(22)41(31(37)47)20-4-5-25(43)35-30(20)46)39-8-6-38(7-9-39)14-26(44)34-17-2-3-18-16(10-17)11-24(42)29(28(18)33)40-15-27(45)36-50(40,48)49/h2-3,10-13,20,42H,4-9,14-15H2,1H3,(H,34,44)(H,36,45)(H,35,43,46)
• InChIKey: XMQDHLNIVJYITA-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 195.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	0.40
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-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 166549590) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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)c2cc(F)c(N3CCN(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(O)cc5c4)CC3)cc21.

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

The InChIKey is XMQDHLNIVJYITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O8S/c1-37-22-13-21(19(32)12-23(22)41(31(37)47)20-4-5-25(43)35-30(20)46)39-8-6-38(7-9-39)14-26(44)34-17-2-3-18-16(10-17)11-24(42)29(28(18)33)40-15-27(45)36-50(40,48)49/h2-3,10-13,20,42H,4-9,14-15H2,1H3,(H,34,44)(H,36,45)(H,35,43,46).

What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]-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)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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 712.69 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-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 166549590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).