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

C40H42FN7O8S — CID 156507794

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

N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide (PubChem CID 156507794) has the molecular formula C40H42FN7O8S and a molecular weight of 799.88 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]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide
• PubChem CID: 156507794
• Molecular Formula: C40H42FN7O8S
• Molecular Weight: 799.88 g/mol
• Exact Mass: 799.28
• IUPAC Name: N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(O)O)c(OCc6ccccc6)cc5c4)CC3)cc21
• InChI: InChI=1S/C40H42FN7O8S/c1-45-32-20-26(7-10-30(32)48(40(45)53)31-11-12-34(49)43-39(31)52)25-13-16-46(17-14-25)18-15-35(50)42-28-8-9-29-27(19-28)21-33(56-23-24-5-3-2-4-6-24)38(37(29)41)47-22-36(51)44-57(47,54)55/h2-10,19-21,25,31,54-55H,11-18,22-23H2,1H3,(H,42,50)(H,44,51)(H,43,49,52)
• InChIKey: BQAHHOHLHLNBCE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 187.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.88
LogP ≤ 5	4.91
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]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide?

The IUPAC name of N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide (CID 156507794) is N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide.

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]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide?

The canonical SMILES for N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCC(=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]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide?

The InChIKey is BQAHHOHLHLNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O8S/c1-45-32-20-26(7-10-30(32)48(40(45)53)31-11-12-34(49)43-39(31)52)25-13-16-46(17-14-25)18-15-35(50)42-28-8-9-29-27(19-28)21-33(56-23-24-5-3-2-4-6-24)38(37(29)41)47-22-36(51)44-57(47,54)55/h2-10,19-21,25,31,54-55H,11-18,22-23H2,1H3,(H,42,50)(H,44,51)(H,43,49,52).

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]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide?

N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide has a molecular weight of 799.88 g/mol, XLogP of 4.91, 10 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]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide is sourced from PubChem (CID 156507794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).