[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate

C25H22FN5O5S — CID 176717594

About [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate (PubChem CID 176717594) has the molecular formula C25H22FN5O5S and a molecular weight of 523.55 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate.

Molecular Properties

• Compound Name: [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate
• PubChem CID: 176717594
• Molecular Formula: C25H22FN5O5S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.13
• IUPAC Name: [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate
• SMILES: O=C1CCC(N2Cc3ccc(COC(=O)NC4CC(c5cncc6scnc56)C4)c(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C25H22FN5O5S/c26-21-13(2-1-12-9-31(24(34)20(12)21)17-3-4-19(32)30-23(17)33)10-36-25(35)29-15-5-14(6-15)16-7-27-8-18-22(16)28-11-37-18/h1-2,7-8,11,14-15,17H,3-6,9-10H2,(H,29,35)(H,30,32,33)
• InChIKey: DCUAYQLBBIWBQF-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate?

The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate (CID 176717594) is [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate.

What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate?

The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)NC4CC(c5cncc6scnc56)C4)c(F)c3C2=O)C(=O)N1.

What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate?

The InChIKey is DCUAYQLBBIWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O5S/c26-21-13(2-1-12-9-31(24(34)20(12)21)17-3-4-19(32)30-23(17)33)10-36-25(35)29-15-5-14(6-15)16-7-27-8-18-22(16)28-11-37-18/h1-2,7-8,11,14-15,17H,3-6,9-10H2,(H,29,35)(H,30,32,33).

What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate?

[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate has a molecular weight of 523.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate is sourced from PubChem (CID 176717594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).