(8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C25H23N3O5S2 — CID 16635821

About (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16635821) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 16635821
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccccc3)C(=O)C1S2)N1CCCCC1
• InChI: InChI=1S/C25H23N3O5S2/c29-17(26-11-5-2-6-12-26)14-27-24-21(35-25(27)32)18(16-10-7-13-33-16)19-20(34-24)23(31)28(22(19)30)15-8-3-1-4-9-15/h1,3-4,7-10,13,18-20H,2,5-6,11-12,14H2/t18-,19?,20?/m1/s1
• InChIKey: XKXILGHHOWCXBH-XEVCZEQESA-N
• XLogP: 3.31
• TPSA: 92.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
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 (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16635821) is (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccccc3)C(=O)C1S2)N1CCCCC1.

What is the InChIKey of (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is XKXILGHHOWCXBH-XEVCZEQESA-N. The full InChI is InChI=1S/C25H23N3O5S2/c29-17(26-11-5-2-6-12-26)14-27-24-21(35-25(27)32)18(16-10-7-13-33-16)19-20(34-24)23(31)28(22(19)30)15-8-3-1-4-9-15/h1,3-4,7-10,13,18-20H,2,5-6,11-12,14H2/t18-,19?,20?/m1/s1.

What are the key properties of (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 509.61 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(furan-2-yl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16635821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).