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

C43H35F2N7O7S — CID 168872763

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

2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 168872763) has the molecular formula C43H35F2N7O7S and a molecular weight of 831.86 g/mol. Its IUPAC name is 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 168872763
• Molecular Formula: C43H35F2N7O7S
• Molecular Weight: 831.86 g/mol
• Exact Mass: 831.23
• IUPAC Name: 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H35F2N7O7S/c44-27-5-9-35(53)32(19-27)37(39(56)48-43-46-11-16-60-43)51-22-25-2-1-24(17-29(25)40(51)57)23-3-6-28(7-4-23)50-14-12-49(13-15-50)21-26-18-30-31(20-33(26)45)42(59)52(41(30)58)34-8-10-36(54)47-38(34)55/h1-7,9,11,16-20,34,37,53H,8,10,12-15,21-22H2,(H,46,48,56)(H,47,54,55)
• InChIKey: KPWJCNHVGCGRSD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 172.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.86
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 168872763) is 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-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-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3cc(F)c(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)cc5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is KPWJCNHVGCGRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F2N7O7S/c44-27-5-9-35(53)32(19-27)37(39(56)48-43-46-11-16-60-43)51-22-25-2-1-24(17-29(25)40(51)57)23-3-6-28(7-4-23)50-14-12-49(13-15-50)21-26-18-30-31(20-33(26)45)42(59)52(41(30)58)34-8-10-36(54)47-38(34)55/h1-7,9,11,16-20,34,37,53H,8,10,12-15,21-22H2,(H,46,48,56)(H,47,54,55).

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

2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 831.86 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 168872763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).