2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide

C42H38FN5O10S — CID 135210294

IUPAC2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2cccc(C#CCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C1=O
InChIInChI=1S/C42H38FN5O10S/c1-25-7-8-28(43)22-31(25)36(38(51)46-42-44-13-21-59-42)47-24-27-5-2-4-26(35(27)41(47)54)6-3-14-55-15-16-56-17-18-57-19-20-58-29-9-10-30-32(23-29)40(53)48(39(30)52)33-11-12-34(49)45-37(33)50/h2,4-5,7-10,13,21-23,33,36H,11-12,14-20,24H2,1H3,(H,44,46,51)(H,45,49,50)
InChIKeyOQPDWCBDCWERBQ-UHFFFAOYSA-N
MW823.86 g/mol
LogP3.81
Rot. Bonds16

About 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135210294) has the molecular formula C42H38FN5O10S and a molecular weight of 823.86 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135210294
Molecular FormulaC42H38FN5O10S
Molecular Weight823.86 g/mol
Exact Mass823.23
IUPAC Name2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2cccc(C#CCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C1=O
InChIInChI=1S/C42H38FN5O10S/c1-25-7-8-28(43)22-31(25)36(38(51)46-42-44-13-21-59-42)47-24-27-5-2-4-26(35(27)41(47)54)6-3-14-55-15-16-56-17-18-57-19-20-58-29-9-10-30-32(23-29)40(53)48(39(30)52)33-11-12-34(49)45-37(33)50/h2,4-5,7-10,13,21-23,33,36H,11-12,14-20,24H2,1H3,(H,44,46,51)(H,45,49,50)
InChIKeyOQPDWCBDCWERBQ-UHFFFAOYSA-N
XLogP3.81
TPSA182.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 135210294) is 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2cccc(C#CCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C1=O.
What is the InChIKey of 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is OQPDWCBDCWERBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38FN5O10S/c1-25-7-8-28(43)22-31(25)36(38(51)46-42-44-13-21-59-42)47-24-27-5-2-4-26(35(27)41(47)54)6-3-14-55-15-16-56-17-18-57-19-20-58-29-9-10-30-32(23-29)40(53)48(39(30)52)33-11-12-34(49)45-37(33)50/h2,4-5,7-10,13,21-23,33,36H,11-12,14-20,24H2,1H3,(H,44,46,51)(H,45,49,50).
What are the key properties of 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 823.86 g/mol, XLogP of 3.81, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135210294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).