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

C27H26FN5O5S — CID 178049266

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

1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea (PubChem CID 178049266) has the molecular formula C27H26FN5O5S and a molecular weight of 551.60 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea
• PubChem CID: 178049266
• Molecular Formula: C27H26FN5O5S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.16
• IUPAC Name: 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea
• SMILES: CC(C)(NC(=O)Nc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O)c1nc2c(OC3CC3)cccc2s1
• InChI: InChI=1S/C27H26FN5O5S/c1-27(2,25-31-22-18(38-13-6-7-13)4-3-5-19(22)39-25)32-26(37)29-16-9-8-14-15(21(16)28)12-33(24(14)36)17-10-11-20(34)30-23(17)35/h3-5,8-9,13,17H,6-7,10-12H2,1-2H3,(H2,29,32,37)(H,30,34,35)
• InChIKey: GTHPOVHEKFJLLB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.79
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-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea?

The IUPAC name of 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea (CID 178049266) is 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea.

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

The canonical SMILES for 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea is CC(C)(NC(=O)Nc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O)c1nc2c(OC3CC3)cccc2s1.

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

The InChIKey is GTHPOVHEKFJLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5S/c1-27(2,25-31-22-18(38-13-6-7-13)4-3-5-19(22)39-25)32-26(37)29-16-9-8-14-15(21(16)28)12-33(24(14)36)17-10-11-20(34)30-23(17)35/h3-5,8-9,13,17H,6-7,10-12H2,1-2H3,(H2,29,32,37)(H,30,34,35).

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

1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea has a molecular weight of 551.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-cyclopropyloxy-1,3-benzothiazol-2-yl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]urea is sourced from PubChem (CID 178049266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).