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

C43H45FN8O8S — CID 156906006

IUPAC2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOCCCCNc5cccc6c5C(=O)N(C(C(=O)Nc5nccs5)c5cc(F)ccc5O)C6)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H45FN8O8S/c44-27-7-11-34(53)31(23-27)37(39(56)48-43-46-14-22-61-43)51-25-26-5-3-6-32(36(26)42(51)59)45-13-1-2-20-60-21-4-15-49-16-18-50(19-17-49)28-8-9-29-30(24-28)41(58)52(40(29)57)33-10-12-35(54)47-38(33)55/h3,5-9,11,14,22-24,33,37,45,53H,1-2,4,10,12-13,15-21,25H2,(H,46,48,56)(H,47,54,55)
InChIKeyYTRYUSCSYUQHEE-UHFFFAOYSA-N
MW852.95 g/mol
LogP4.15
Rot. Bonds16

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

2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156906006) has the molecular formula C43H45FN8O8S and a molecular weight of 852.95 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156906006
Molecular FormulaC43H45FN8O8S
Molecular Weight852.95 g/mol
Exact Mass852.31
IUPAC Name2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOCCCCNc5cccc6c5C(=O)N(C(C(=O)Nc5nccs5)c5cc(F)ccc5O)C6)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H45FN8O8S/c44-27-7-11-34(53)31(23-27)37(39(56)48-43-46-14-22-61-43)51-25-26-5-3-6-32(36(26)42(51)59)45-13-1-2-20-60-21-4-15-49-16-18-50(19-17-49)28-8-9-29-30(24-28)41(58)52(40(29)57)33-10-12-35(54)47-38(33)55/h3,5-9,11,14,22-24,33,37,45,53H,1-2,4,10,12-13,15-21,25H2,(H,46,48,56)(H,47,54,55)
InChIKeyYTRYUSCSYUQHEE-UHFFFAOYSA-N
XLogP4.15
TPSA193.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.95
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 156906006) is 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-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-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOCCCCNc5cccc6c5C(=O)N(C(C(=O)Nc5nccs5)c5cc(F)ccc5O)C6)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is YTRYUSCSYUQHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN8O8S/c44-27-7-11-34(53)31(23-27)37(39(56)48-43-46-14-22-61-43)51-25-26-5-3-6-32(36(26)42(51)59)45-13-1-2-20-60-21-4-15-49-16-18-50(19-17-49)28-8-9-29-30(24-28)41(58)52(40(29)57)33-10-12-35(54)47-38(33)55/h3,5-9,11,14,22-24,33,37,45,53H,1-2,4,10,12-13,15-21,25H2,(H,46,48,56)(H,47,54,55).
What are the key properties of 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 852.95 g/mol, XLogP of 4.15, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propoxy]butylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156906006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).