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

C21H30N4O3S2 — CID 3262743

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

ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate (PubChem CID 3262743) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
• PubChem CID: 3262743
• Molecular Formula: C21H30N4O3S2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.18
• IUPAC Name: ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nc(SCC)nc3sc4c(c23)CC(C)(CC)OC4)CC1
• InChI: InChI=1S/C21H30N4O3S2/c1-5-21(4)12-14-15(13-28-21)30-18-16(14)17(22-19(23-18)29-7-3)24-8-10-25(11-9-24)20(26)27-6-2/h5-13H2,1-4H3
• InChIKey: JLJTVNGPPMFJRD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate (CID 3262743) is ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(SCC)nc3sc4c(c23)CC(C)(CC)OC4)CC1.

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

The InChIKey is JLJTVNGPPMFJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-5-21(4)12-14-15(13-28-21)30-18-16(14)17(22-19(23-18)29-7-3)24-8-10-25(11-9-24)20(26)27-6-2/h5-13H2,1-4H3.

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

ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate has a molecular weight of 450.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 3262743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).