8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C26H30N4O5S2 — CID 21227080

About 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 21227080) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 21227080
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1
• InChI: InChI=1S/C26H30N4O5S2/c1-26(2,3)15-9-7-14(8-10-15)17-18-19(22(33)30(21(18)32)24(27)34)36-23-20(17)37-25(35)29(23)13-16(31)28-11-5-4-6-12-28/h7-10,17-19H,4-6,11-13H2,1-3H3,(H2,27,34)
• InChIKey: WERFTRLHGITKFZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 21227080) is 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is WERFTRLHGITKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-26(2,3)15-9-7-14(8-10-15)17-18-19(22(33)30(21(18)32)24(27)34)36-23-20(17)37-25(35)29(23)13-16(31)28-11-5-4-6-12-28/h7-10,17-19H,4-6,11-13H2,1-3H3,(H2,27,34).

What are the key properties of 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 21227080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).