3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H24N6O5S — CID 167759616

About 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167759616) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167759616
• Molecular Formula: C22H24N6O5S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.15
• IUPAC Name: 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(-n4cc(CN5CCCC6(CC6)S5(=O)=O)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H24N6O5S/c29-19-5-4-18(20(30)23-19)27-11-14-2-3-16(10-17(14)21(27)31)28-13-15(24-25-28)12-26-9-1-6-22(7-8-22)34(26,32)33/h2-3,10,13,18H,1,4-9,11-12H2,(H,23,29,30)
• InChIKey: DLJCEWIZTXEHPO-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 134.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
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 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167759616) is 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(CN5CCCC6(CC6)S5(=O)=O)nn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DLJCEWIZTXEHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c29-19-5-4-18(20(30)23-19)27-11-14-2-3-16(10-17(14)21(27)31)28-13-15(24-25-28)12-26-9-1-6-22(7-8-22)34(26,32)33/h2-3,10,13,18H,1,4-9,11-12H2,(H,23,29,30).

What are the key properties of 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.54 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167759616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).