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

C37H34FN7O6S2 — CID 176674265

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

2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 176674265) has the molecular formula C37H34FN7O6S2 and a molecular weight of 755.85 g/mol. Its IUPAC name is 2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 176674265
• Molecular Formula: C37H34FN7O6S2
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.20
• IUPAC Name: 2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3cc(CN4CCN(c5ccc6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5cc(F)ccc5O)C6)CC4)ccc3C2S)C(=O)N1
• InChI: InChI=1S/C37H34FN7O6S2/c38-22-3-7-29(46)27(16-22)31(33(49)41-37-39-9-14-53-37)44-19-21-2-4-23(17-25(21)34(44)50)43-12-10-42(11-13-43)18-20-1-5-24-26(15-20)35(51)45(36(24)52)28-6-8-30(47)40-32(28)48/h1-5,7,9,14-17,28,31,36,46,52H,6,8,10-13,18-19H2,(H,39,41,49)(H,40,47,48)
• InChIKey: AAMNPKMFSLMYJG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 155.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 176674265) is 2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3cc(CN4CCN(c5ccc6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5cc(F)ccc5O)C6)CC4)ccc3C2S)C(=O)N1.

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

The InChIKey is AAMNPKMFSLMYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O6S2/c38-22-3-7-29(46)27(16-22)31(33(49)41-37-39-9-14-53-37)44-19-21-2-4-23(17-25(21)34(44)50)43-12-10-42(11-13-43)18-20-1-5-24-26(15-20)35(51)45(36(24)52)28-6-8-30(47)40-32(28)48/h1-5,7,9,14-17,28,31,36,46,52H,6,8,10-13,18-19H2,(H,39,41,49)(H,40,47,48).

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

2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 755.85 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 176674265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).