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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C48H42FN5O11S — CID 135157191

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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCC#Cc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4OCc4ccccc4)C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H42FN5O11S/c49-33-11-15-39(65-29-30-6-2-1-3-7-30)37(26-33)42(44(57)52-48-50-17-25-66-48)53-28-32-9-4-8-31(41(32)47(53)60)10-5-18-61-19-20-62-21-22-63-23-24-64-34-12-13-35-36(27-34)46(59)54(45(35)58)38-14-16-40(55)51-43(38)56/h1-4,6-9,11-13,15,17,25-27,38,42H,14,16,18-24,28-29H2,(H,50,52,57)(H,51,55,56)
InChIKeyNKQCROXEDUZTLZ-UHFFFAOYSA-N
MW915.95 g/mol
LogP5.08
Rot. Bonds19

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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135157191) has the molecular formula C48H42FN5O11S and a molecular weight of 915.95 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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135157191
Molecular FormulaC48H42FN5O11S
Molecular Weight915.95 g/mol
Exact Mass915.26
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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCC#Cc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4OCc4ccccc4)C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H42FN5O11S/c49-33-11-15-39(65-29-30-6-2-1-3-7-30)37(26-33)42(44(57)52-48-50-17-25-66-48)53-28-32-9-4-8-31(41(32)47(53)60)10-5-18-61-19-20-62-21-22-63-23-24-64-34-12-13-35-36(27-34)46(59)54(45(35)58)38-14-16-40(55)51-43(38)56/h1-4,6-9,11-13,15,17,25-27,38,42H,14,16,18-24,28-29H2,(H,50,52,57)(H,51,55,56)
InChIKeyNKQCROXEDUZTLZ-UHFFFAOYSA-N
XLogP5.08
TPSA192.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.95
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 135157191) 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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCC#Cc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4OCc4ccccc4)C5)cc3C2=O)C(=O)N1.
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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is NKQCROXEDUZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42FN5O11S/c49-33-11-15-39(65-29-30-6-2-1-3-7-30)37(26-33)42(44(57)52-48-50-17-25-66-48)53-28-32-9-4-8-31(41(32)47(53)60)10-5-18-61-19-20-62-21-22-63-23-24-64-34-12-13-35-36(27-34)46(59)54(45(35)58)38-14-16-40(55)51-43(38)56/h1-4,6-9,11-13,15,17,25-27,38,42H,14,16,18-24,28-29H2,(H,50,52,57)(H,51,55,56).
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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 915.95 g/mol, XLogP of 5.08, 19 rotatable bonds, 2 hydrogen bond donors, and 13 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-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135157191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).