N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C39H43F2N5O9S — CID 161138365

IUPACN-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(CCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C39H43F2N5O9S/c40-27-13-12-25(28-23-56-39(43-28)45-17-19-53-20-18-45)35(34(27)41)55-21-24(47)9-6-4-2-1-3-5-7-16-42-32(49)22-54-30-11-8-10-26-33(30)38(52)46(37(26)51)29-14-15-31(48)44-36(29)50/h8,10-13,23,29H,1-7,9,14-22H2,(H,42,49)(H,44,48,50)
InChIKeyVYNDALWIONHKLA-UHFFFAOYSA-N
MW795.86 g/mol
LogP4.59
Rot. Bonds19

About N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 161138365) has the molecular formula C39H43F2N5O9S and a molecular weight of 795.86 g/mol. Its IUPAC name is N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
PubChem CID161138365
Molecular FormulaC39H43F2N5O9S
Molecular Weight795.86 g/mol
Exact Mass795.27
IUPAC NameN-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
SMILESO=C(CCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C39H43F2N5O9S/c40-27-13-12-25(28-23-56-39(43-28)45-17-19-53-20-18-45)35(34(27)41)55-21-24(47)9-6-4-2-1-3-5-7-16-42-32(49)22-54-30-11-8-10-26-33(30)38(52)46(37(26)51)29-14-15-31(48)44-36(29)50/h8,10-13,23,29H,1-7,9,14-22H2,(H,42,49)(H,44,48,50)
InChIKeyVYNDALWIONHKLA-UHFFFAOYSA-N
XLogP4.59
TPSA173.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.86
LogP ≤ 54.59
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The IUPAC name of N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 161138365) is N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.
What is the SMILES notation for N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The canonical SMILES for N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is O=C(CCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.
What is the InChIKey of N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
The InChIKey is VYNDALWIONHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N5O9S/c40-27-13-12-25(28-23-56-39(43-28)45-17-19-53-20-18-45)35(34(27)41)55-21-24(47)9-6-4-2-1-3-5-7-16-42-32(49)22-54-30-11-8-10-26-33(30)38(52)46(37(26)51)29-14-15-31(48)44-36(29)50/h8,10-13,23,29H,1-7,9,14-22H2,(H,42,49)(H,44,48,50).
What are the key properties of N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?
N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 795.86 g/mol, XLogP of 4.59, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-10-oxoundecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 161138365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).