2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione

C19H20N4O4S — CID 167729978

About 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione (PubChem CID 167729978) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione
• PubChem CID: 167729978
• Molecular Formula: C19H20N4O4S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.12
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(CN4CCSC45CNC5)c3C2=O)C(=O)N1
• InChI: InChI=1S/C19H20N4O4S/c24-14-5-4-13(16(25)21-14)23-17(26)12-3-1-2-11(15(12)18(23)27)8-22-6-7-28-19(22)9-20-10-19/h1-3,13,20H,4-10H2,(H,21,24,25)
• InChIKey: VBSPLFVSEZLDTN-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
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 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione (CID 167729978) is 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCSC45CNC5)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione?

The InChIKey is VBSPLFVSEZLDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-14-5-4-13(16(25)21-14)23-17(26)12-3-1-2-11(15(12)18(23)27)8-22-6-7-28-19(22)9-20-10-19/h1-3,13,20H,4-10H2,(H,21,24,25).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione has a molecular weight of 400.46 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 167729978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).