3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N3O4S2 — CID 157023605

About 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157023605) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 157023605
• Molecular Formula: C28H31N3O4S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.18
• IUPAC Name: 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCc4csc(COC56CC7CC(CC(C7)C5)C6)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H31N3O4S2/c32-24-5-4-22(26(33)30-24)31-12-21-20(27(31)34)2-1-3-23(21)36-14-19-15-37-25(29-19)13-35-28-9-16-6-17(10-28)8-18(7-16)11-28/h1-3,15-18,22H,4-14H2,(H,30,32,33)
• InChIKey: ZDIJVYLYKLGPOU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
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 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157023605) is 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4csc(COC56CC7CC(CC(C7)C5)C6)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZDIJVYLYKLGPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c32-24-5-4-22(26(33)30-24)31-12-21-20(27(31)34)2-1-3-23(21)36-14-19-15-37-25(29-19)13-35-28-9-16-6-17(10-28)8-18(7-16)11-28/h1-3,15-18,22H,4-14H2,(H,30,32,33).

What are the key properties of 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 537.71 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157023605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).