N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C41H47F2N5O9S — CID 158267121

About N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 158267121) has the molecular formula C41H47F2N5O9S and a molecular weight of 823.92 g/mol. Its IUPAC name is N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• PubChem CID: 158267121
• Molecular Formula: C41H47F2N5O9S
• Molecular Weight: 823.92 g/mol
• Exact Mass: 823.31
• IUPAC Name: N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• SMILES: O=C(CCCCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
• InChI: InChI=1S/C41H47F2N5O9S/c42-29-15-14-27(30-25-58-41(45-30)47-19-21-55-22-20-47)37(36(29)43)57-23-26(49)11-8-6-4-2-1-3-5-7-9-18-44-34(51)24-56-32-13-10-12-28-35(32)40(54)48(39(28)53)31-16-17-33(50)46-38(31)52/h10,12-15,25,31H,1-9,11,16-24H2,(H,44,51)(H,46,50,52)
• InChIKey: GSDLNRCVYLYVID-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.92
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The IUPAC name of N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 158267121) is N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

What is the SMILES notation for N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The canonical SMILES for N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is O=C(CCCCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.

What is the InChIKey of N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The InChIKey is GSDLNRCVYLYVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N5O9S/c42-29-15-14-27(30-25-58-41(45-30)47-19-21-55-22-20-47)37(36(29)43)57-23-26(49)11-8-6-4-2-1-3-5-7-9-18-44-34(51)24-56-32-13-10-12-28-35(32)40(54)48(39(28)53)31-16-17-33(50)46-38(31)52/h10,12-15,25,31H,1-9,11,16-24H2,(H,44,51)(H,46,50,52).

What are the key properties of N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 823.92 g/mol, XLogP of 5.37, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[13-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-12-oxotridecyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 158267121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).