N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C40H46F2N6O9S — CID 162467702

About N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 162467702) has the molecular formula C40H46F2N6O9S and a molecular weight of 824.90 g/mol. Its IUPAC name is N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• PubChem CID: 162467702
• Molecular Formula: C40H46F2N6O9S
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.30
• IUPAC Name: N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• SMILES: CC(=O)NCC(CCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
• InChI: InChI=1S/C40H46F2N6O9S/c1-24(49)44-21-25(57-36-26(12-13-28(41)35(36)42)29-23-58-40(45-29)47-17-19-55-20-18-47)9-6-4-2-3-5-7-16-43-33(51)22-56-31-11-8-10-27-34(31)39(54)48(38(27)53)30-14-15-32(50)46-37(30)52/h8,10-13,23,25,30H,2-7,9,14-22H2,1H3,(H,43,51)(H,44,49)(H,46,50,52)
• InChIKey: GVUDYWREHKGKDR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.90
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
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-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The IUPAC name of N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 162467702) is N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

What is the SMILES notation for N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The canonical SMILES for N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is CC(=O)NCC(CCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.

What is the InChIKey of N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The InChIKey is GVUDYWREHKGKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N6O9S/c1-24(49)44-21-25(57-36-26(12-13-28(41)35(36)42)29-23-58-40(45-29)47-17-19-55-20-18-47)9-6-4-2-3-5-7-16-43-33(51)22-56-31-11-8-10-27-34(31)39(54)48(38(27)53)30-14-15-32(50)46-37(30)52/h8,10-13,23,25,30H,2-7,9,14-22H2,1H3,(H,43,51)(H,44,49)(H,46,50,52).

What are the key properties of N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 824.90 g/mol, XLogP of 4.14, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-acetamido-9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]decyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 162467702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).