N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide

C39H40FN7O8S — CID 156507412

About N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide

N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide (PubChem CID 156507412) has the molecular formula C39H40FN7O8S and a molecular weight of 785.86 g/mol. Its IUPAC name is N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide
• PubChem CID: 156507412
• Molecular Formula: C39H40FN7O8S
• Molecular Weight: 785.86 g/mol
• Exact Mass: 785.26
• IUPAC Name: N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-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)CC3)cc21
• InChI: InChI=1S/C39H40FN7O8S/c1-44-31-18-25(7-10-29(31)47(39(44)52)30-11-12-33(48)42-38(30)51)24-13-15-45(16-14-24)20-34(49)41-27-8-9-28-26(17-27)19-32(55-22-23-5-3-2-4-6-23)37(36(28)40)46-21-35(50)43-56(46,53)54/h2-10,17-19,24,30,53-54H,11-16,20-22H2,1H3,(H,41,49)(H,43,50)(H,42,48,51)
• InChIKey: MJOYTAWJBBEPSF-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 187.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.86
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
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 N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide?

The IUPAC name of N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide (CID 156507412) is N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-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)CC3)cc21.

What is the InChIKey of N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide?

The InChIKey is MJOYTAWJBBEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN7O8S/c1-44-31-18-25(7-10-29(31)47(39(44)52)30-11-12-33(48)42-38(30)51)24-13-15-45(16-14-24)20-34(49)41-27-8-9-28-26(17-27)19-32(55-22-23-5-3-2-4-6-23)37(36(28)40)46-21-35(50)43-56(46,53)54/h2-10,17-19,24,30,53-54H,11-16,20-22H2,1H3,(H,41,49)(H,43,50)(H,42,48,51).

What are the key properties of N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide?

N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide has a molecular weight of 785.86 g/mol, XLogP of 4.52, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 156507412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).