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

C25H30N4O3S2 — CID 155665269

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

3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155665269) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155665269
• Molecular Formula: C25H30N4O3S2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.18
• IUPAC Name: 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCc4nc(CNCC5CCCCC5)cs4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H30N4O3S2/c30-22-10-9-20(24(31)28-22)29-13-19-18(25(29)32)7-4-8-21(19)33-15-23-27-17(14-34-23)12-26-11-16-5-2-1-3-6-16/h4,7-8,14,16,20,26H,1-3,5-6,9-13,15H2,(H,28,30,31)
• InChIKey: FVCXQXJELHSOMA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	3.87
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 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155665269) is 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4nc(CNCC5CCCCC5)cs4)cccc3C2=O)C(=O)N1.

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

The InChIKey is FVCXQXJELHSOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c30-22-10-9-20(24(31)28-22)29-13-19-18(25(29)32)7-4-8-21(19)33-15-23-27-17(14-34-23)12-26-11-16-5-2-1-3-6-16/h4,7-8,14,16,20,26H,1-3,5-6,9-13,15H2,(H,28,30,31).

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

3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 498.67 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155665269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).