2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C46H44FN7O8S — CID 156906007

About 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156906007) has the molecular formula C46H44FN7O8S and a molecular weight of 873.96 g/mol. Its IUPAC name is 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156906007
• Molecular Formula: C46H44FN7O8S
• Molecular Weight: 873.96 g/mol
• Exact Mass: 873.30
• IUPAC Name: 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(OCC#Cc6cccc7c6C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H44FN7O8S/c47-30-6-10-37(55)35(23-30)40(42(58)50-46-48-16-22-63-46)53-26-29-4-1-3-28(39(29)45(53)61)5-2-21-62-32-14-17-51(18-15-32)25-27-12-19-52(20-13-27)31-7-8-33-34(24-31)44(60)54(43(33)59)36-9-11-38(56)49-41(36)57/h1,3-4,6-8,10,16,22-24,27,32,36,40,55H,9,11-15,17-21,25-26H2,(H,48,50,58)(H,49,56,57)
• InChIKey: LGZJZAGAIGFKIL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 181.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.96
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 156906007) is 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(OCC#Cc6cccc7c6C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is LGZJZAGAIGFKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44FN7O8S/c47-30-6-10-37(55)35(23-30)40(42(58)50-46-48-16-22-63-46)53-26-29-4-1-3-28(39(29)45(53)61)5-2-21-62-32-14-17-51(18-15-32)25-27-12-19-52(20-13-27)31-7-8-33-34(24-31)44(60)54(43(33)59)36-9-11-38(56)49-41(36)57/h1,3-4,6-8,10,16,22-24,27,32,36,40,55H,9,11-15,17-21,25-26H2,(H,48,50,58)(H,49,56,57).

What are the key properties of 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 873.96 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156906007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).