1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea

C25H24FN5O5S — CID 178049100

About 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178049100) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
• PubChem CID: 178049100
• Molecular Formula: C25H24FN5O5S
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
• SMILES: COc1ccc2nc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)sc2c1
• InChI: InChI=1S/C25H24FN5O5S/c1-25(2,23-27-15-6-4-12(36-3)10-18(15)37-23)30-24(35)28-16-7-5-13-14(20(16)26)11-31(22(13)34)17-8-9-19(32)29-21(17)33/h4-7,10,17H,8-9,11H2,1-3H3,(H2,28,30,35)(H,29,32,33)
• InChIKey: DLJVCHDXBQGNIL-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178049100) is 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea is COc1ccc2nc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)sc2c1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The InChIKey is DLJVCHDXBQGNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-25(2,23-27-15-6-4-12(36-3)10-18(15)37-23)30-24(35)28-16-7-5-13-14(20(16)26)11-31(22(13)34)17-8-9-19(32)29-21(17)33/h4-7,10,17H,8-9,11H2,1-3H3,(H2,28,30,35)(H,29,32,33).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 525.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178049100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).