4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane

C49H56BrN5O7S — CID 142407719

About 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane

4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane (PubChem CID 142407719) has the molecular formula C49H56BrN5O7S and a molecular weight of 938.99 g/mol. Its IUPAC name is 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane.

Molecular Properties

• Compound Name: 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane
• PubChem CID: 142407719
• Molecular Formula: C49H56BrN5O7S
• Molecular Weight: 938.99 g/mol
• Exact Mass: 937.31
• IUPAC Name: 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane
• SMILES: CCC.CN(C(=O)c1ccc(N2CCN(CC3CCN(CCOc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(O)ccc56)cc4)CC3)CC2)cc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C46H48BrN5O7S.C3H8/c1-49(40-14-15-42(55)48-45(40)56)46(57)38-12-6-34(26-32(38)29-53)52-22-20-51(21-23-52)28-30-16-18-50(19-17-30)24-25-58-36-8-10-37(11-9-36)59-43-39-13-7-35(54)27-41(39)60-44(43)31-2-4-33(47)5-3-31;1-3-2/h2-13,26-27,29-30,40,54H,14-25,28H2,1H3,(H,48,55,56);3H2,1-2H3
• InChIKey: WFYGJADYLIHEDW-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.99
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane?

The IUPAC name of 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane (CID 142407719) is 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane.

What is the SMILES notation for 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane?

The canonical SMILES for 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane is CCC.CN(C(=O)c1ccc(N2CCN(CC3CCN(CCOc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(O)ccc56)cc4)CC3)CC2)cc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane?

The InChIKey is WFYGJADYLIHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48BrN5O7S.C3H8/c1-49(40-14-15-42(55)48-45(40)56)46(57)38-12-6-34(26-32(38)29-53)52-22-20-51(21-23-52)28-30-16-18-50(19-17-30)24-25-58-36-8-10-37(11-9-36)59-43-39-13-7-35(54)27-41(39)60-44(43)31-2-4-33(47)5-3-31;1-3-2/h2-13,26-27,29-30,40,54H,14-25,28H2,1H3,(H,48,55,56);3H2,1-2H3.

What are the key properties of 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane?

4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane has a molecular weight of 938.99 g/mol, XLogP of 8.85, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane is sourced from PubChem (CID 142407719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).