3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H29N3O4S2 — CID 166817788

About 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166817788) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166817788
• Molecular Formula: C27H29N3O4S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.16
• IUPAC Name: 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCc4nc(COC5C6CC7CC(C6)C5C7)cs4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29N3O4S2/c31-23-5-4-21(26(32)29-23)30-10-20-18(27(30)33)2-1-3-22(20)35-13-24-28-17(12-36-24)11-34-25-16-7-14-6-15(9-16)19(25)8-14/h1-3,12,14-16,19,21,25H,4-11,13H2,(H,29,31,32)
• InChIKey: YZQVTHMRSDZKDX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.15
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-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166817788) is 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4nc(COC5C6CC7CC(C6)C5C7)cs4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YZQVTHMRSDZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c31-23-5-4-21(26(32)29-23)30-10-20-18(27(30)33)2-1-3-22(20)35-13-24-28-17(12-36-24)11-34-25-16-7-14-6-15(9-16)19(25)8-14/h1-3,12,14-16,19,21,25H,4-11,13H2,(H,29,31,32).

What are the key properties of 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 523.68 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166817788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).