1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea

C33H35FN8O6S — CID 156517946

About 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea

1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea (PubChem CID 156517946) has the molecular formula C33H35FN8O6S and a molecular weight of 690.76 g/mol. Its IUPAC name is 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea
• PubChem CID: 156517946
• Molecular Formula: C33H35FN8O6S
• Molecular Weight: 690.76 g/mol
• Exact Mass: 690.24
• IUPAC Name: 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCNC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6)c(O)cc5c4)CC3)cc21
• InChI: InChI=1S/C33H35FN8O6S/c1-39-25-16-21(3-5-23(25)42(33(39)48)24-6-7-27(44)37-31(24)46)40-12-9-18(10-13-40)8-11-35-32(47)36-20-2-4-22-19(14-20)15-26(43)30(29(22)34)41-17-28(45)38-49-41/h2-5,14-16,18,24,43H,6-13,17H2,1H3,(H,38,45)(H2,35,36,47)(H,37,44,46)
• InChIKey: RHHBNNDPAHDMKG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 170.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea?

The IUPAC name of 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea (CID 156517946) is 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea.

What is the SMILES notation for 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea?

The canonical SMILES for 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCNC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6)c(O)cc5c4)CC3)cc21.

What is the InChIKey of 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea?

The InChIKey is RHHBNNDPAHDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O6S/c1-39-25-16-21(3-5-23(25)42(33(39)48)24-6-7-27(44)37-31(24)46)40-12-9-18(10-13-40)8-11-35-32(47)36-20-2-4-22-19(14-20)15-26(43)30(29(22)34)41-17-28(45)38-49-41/h2-5,14-16,18,24,43H,6-13,17H2,1H3,(H,38,45)(H2,35,36,47)(H,37,44,46).

What are the key properties of 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea?

1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea has a molecular weight of 690.76 g/mol, XLogP of 3.24, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea is sourced from PubChem (CID 156517946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).