4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H28F2N4O7S — CID 161004002

About 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 161004002) has the molecular formula C31H28F2N4O7S and a molecular weight of 638.65 g/mol. Its IUPAC name is 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 161004002
• Molecular Formula: C31H28F2N4O7S
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.16
• IUPAC Name: 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C(CCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
• InChI: InChI=1S/C31H28F2N4O7S/c32-21-8-7-19(22-16-45-31(34-22)36-11-13-43-14-12-36)27(26(21)33)44-15-18(38)5-1-3-17-4-2-6-20-25(17)30(42)37(29(20)41)23-9-10-24(39)35-28(23)40/h2,4,6-8,16,23H,1,3,5,9-15H2,(H,35,39,40)
• InChIKey: SPIGQTAAFDHYQX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 135.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 161004002) is 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C(CCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.

What is the InChIKey of 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SPIGQTAAFDHYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O7S/c32-21-8-7-19(22-16-45-31(34-22)36-11-13-43-14-12-36)27(26(21)33)44-15-18(38)5-1-3-17-4-2-6-20-25(17)30(42)37(29(20)41)23-9-10-24(39)35-28(23)40/h2,4,6-8,16,23H,1,3,5,9-15H2,(H,35,39,40).

What are the key properties of 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 638.65 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-4-oxopentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161004002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).