N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C38H42F2N6O12S — CID 154612160

IUPACN-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C38H42F2N6O12S/c39-25-5-4-23(26-22-59-38(43-26)45-10-14-55-15-11-45)34(33(25)40)58-21-31(49)42-9-13-54-17-19-56-18-16-53-12-8-41-30(48)20-57-28-3-1-2-24-32(28)37(52)46(36(24)51)27-6-7-29(47)44-35(27)50/h1-5,22,27H,6-21H2,(H,41,48)(H,42,49)(H,44,47,50)
InChIKeyXGYANVKAVCOXLM-UHFFFAOYSA-N
MW844.85 g/mol
LogP1.07
Rot. Bonds21

About N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 154612160) has the molecular formula C38H42F2N6O12S and a molecular weight of 844.85 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID154612160
Molecular FormulaC38H42F2N6O12S
Molecular Weight844.85 g/mol
Exact Mass844.25
IUPAC NameN-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C38H42F2N6O12S/c39-25-5-4-23(26-22-59-38(43-26)45-10-14-55-15-11-45)34(33(25)40)58-21-31(49)42-9-13-54-17-19-56-18-16-53-12-8-41-30(48)20-57-28-3-1-2-24-32(28)37(52)46(36(24)51)27-6-7-29(47)44-35(27)50/h1-5,22,27H,6-21H2,(H,41,48)(H,42,49)(H,44,47,50)
InChIKeyXGYANVKAVCOXLM-UHFFFAOYSA-N
XLogP1.07
TPSA213.26 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.85
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 154612160) is N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.
What is the InChIKey of N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is XGYANVKAVCOXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N6O12S/c39-25-5-4-23(26-22-59-38(43-26)45-10-14-55-15-11-45)34(33(25)40)58-21-31(49)42-9-13-54-17-19-56-18-16-53-12-8-41-30(48)20-57-28-3-1-2-24-32(28)37(52)46(36(24)51)27-6-7-29(47)44-35(27)50/h1-5,22,27H,6-21H2,(H,41,48)(H,42,49)(H,44,47,50).
What are the key properties of N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 844.85 g/mol, XLogP of 1.07, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 154612160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).