N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide

C40H39FN8O9S — CID 156507563

About N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide

N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide (PubChem CID 156507563) has the molecular formula C40H39FN8O9S and a molecular weight of 826.86 g/mol. Its IUPAC name is N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide
• PubChem CID: 156507563
• Molecular Formula: C40H39FN8O9S
• Molecular Weight: 826.86 g/mol
• Exact Mass: 826.25
• IUPAC Name: N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)NNC(=O)c4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3)cc21
• InChI: InChI=1S/C40H39FN8O9S/c1-46-31-18-25(8-10-29(31)49(40(46)55)30-11-12-33(50)42-39(30)54)24-13-15-47(16-14-24)20-34(51)43-44-38(53)26-7-9-28-27(17-26)19-32(58-22-23-5-3-2-4-6-23)37(36(28)41)48-21-35(52)45-59(48,56)57/h2-10,17-19,24,30H,11-16,20-22H2,1H3,(H,43,51)(H,44,53)(H,45,52)(H,42,50,54)
• InChIKey: JQBJNKSPDMWWHH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 210.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.86
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide?

The IUPAC name of N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide (CID 156507563) is N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide.

What is the SMILES notation for N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide?

The canonical SMILES for N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)NNC(=O)c4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(OCc6ccccc6)cc5c4)CC3)cc21.

What is the InChIKey of N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide?

The InChIKey is JQBJNKSPDMWWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN8O9S/c1-46-31-18-25(8-10-29(31)49(40(46)55)30-11-12-33(50)42-39(30)54)24-13-15-47(16-14-24)20-34(51)43-44-38(53)26-7-9-28-27(17-26)19-32(58-22-23-5-3-2-4-6-23)37(36(28)41)48-21-35(52)45-59(48,56)57/h2-10,17-19,24,30H,11-16,20-22H2,1H3,(H,43,51)(H,44,53)(H,45,52)(H,42,50,54).

What are the key properties of N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide?

N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide has a molecular weight of 826.86 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide is sourced from PubChem (CID 156507563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).