3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C26H33N3OS2 — CID 3928373

About 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 3928373) has the molecular formula C26H33N3OS2 and a molecular weight of 467.70 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

• Compound Name: 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
• PubChem CID: 3928373
• Molecular Formula: C26H33N3OS2
• Molecular Weight: 467.70 g/mol
• Exact Mass: 467.21
• IUPAC Name: 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
• SMILES: CCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(CC)C3
• InChI: InChI=1S/C26H33N3OS2/c1-4-26(3)16-20-21(17-30-26)32-24-22(20)23(27-25(28-24)31-5-2)29-13-11-19(12-14-29)15-18-9-7-6-8-10-18/h6-10,19H,4-5,11-17H2,1-3H3
• InChIKey: DGMOINQPWPJZCF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 38.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.70
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?

The IUPAC name of 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 3928373) is 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?

The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is CCSc1nc(N2CCC(Cc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(CC)C3.

What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?

The InChIKey is DGMOINQPWPJZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OS2/c1-4-26(3)16-20-21(17-30-26)32-24-22(20)23(27-25(28-24)31-5-2)29-13-11-19(12-14-29)15-18-9-7-6-8-10-18/h6-10,19H,4-5,11-17H2,1-3H3.

What are the key properties of 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?

3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 467.70 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 3928373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).