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

C39H38F2N8O8S — CID 176723452

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

2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (PubChem CID 176723452) has the molecular formula C39H38F2N8O8S and a molecular weight of 816.84 g/mol. Its IUPAC name is 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• PubChem CID: 176723452
• Molecular Formula: C39H38F2N8O8S
• Molecular Weight: 816.84 g/mol
• Exact Mass: 816.25
• IUPAC Name: 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide
• SMILES: C[C@H]1CN(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(OCc4ccccc4)cc3c2)CCN1c1ccc2c(c1F)n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C39H38F2N8O8S/c1-22-18-46(14-15-47(22)27-10-11-28-36(35(27)41)45(2)39(54)49(28)29-12-13-31(50)43-38(29)53)19-32(51)42-25-8-9-26-24(16-25)17-30(57-21-23-6-4-3-5-7-23)37(34(26)40)48-20-33(52)44-58(48,55)56/h3-11,16-17,22,29H,12-15,18-21H2,1-2H3,(H,42,51)(H,44,52)(H,43,50,53)/t22-,29?/m0/s1
• InChIKey: QSXNTCRVYDZMSI-RBQQCVMASA-N
• XLogP: 2.66
• TPSA: 184.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.84
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide (CID 176723452) is 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]-N-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]acetamide is C[C@H]1CN(CC(=O)Nc2ccc3c(F)c(N4CC(=O)NS4(=O)=O)c(OCc4ccccc4)cc3c2)CCN1c1ccc2c(c1F)n(C)c(=O)n2C1CCC(=O)NC1=O.

What is the InChIKey of 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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 QSXNTCRVYDZMSI-RBQQCVMASA-N. The full InChI is InChI=1S/C39H38F2N8O8S/c1-22-18-46(14-15-47(22)27-10-11-28-36(35(27)41)45(2)39(54)49(28)29-12-13-31(50)43-38(29)53)19-32(51)42-25-8-9-26-24(16-25)17-30(57-21-23-6-4-3-5-7-23)37(34(26)40)48-20-33(52)44-58(48,55)56/h3-11,16-17,22,29H,12-15,18-21H2,1-2H3,(H,42,51)(H,44,52)(H,43,50,53)/t22-,29?/m0/s1.

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

2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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 816.84 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-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 176723452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).