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

C19H26N4O3S2 — CID 664170

IUPACethyl 4-(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1
InChIInChI=1S/C19H26N4O3S2/c1-5-25-18(24)23-8-6-22(7-9-23)15-14-12-10-19(2,3)26-11-13(12)28-16(14)21-17(20-15)27-4/h5-11H2,1-4H3
InChIKeyPHUGMSFENQCJSA-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.54
Rot. Bonds3

About ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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-(12,12-dimethyl-5-methylsulfanyl-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 664170) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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 Nameethyl 4-(12,12-dimethyl-5-methylsulfanyl-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 CID664170
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Nameethyl 4-(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1
InChIInChI=1S/C19H26N4O3S2/c1-5-25-18(24)23-8-6-22(7-9-23)15-14-12-10-19(2,3)26-11-13(12)28-16(14)21-17(20-15)27-4/h5-11H2,1-4H3
InChIKeyPHUGMSFENQCJSA-UHFFFAOYSA-N
XLogP3.54
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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-(12,12-dimethyl-5-methylsulfanyl-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 664170) is ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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-(12,12-dimethyl-5-methylsulfanyl-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-(12,12-dimethyl-5-methylsulfanyl-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(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1.
What is the InChIKey of ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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 PHUGMSFENQCJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-5-25-18(24)23-8-6-22(7-9-23)15-14-12-10-19(2,3)26-11-13(12)28-16(14)21-17(20-15)27-4/h5-11H2,1-4H3.
What are the key properties of ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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-(12,12-dimethyl-5-methylsulfanyl-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 422.58 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(12,12-dimethyl-5-methylsulfanyl-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 664170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).