ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate

C18H18N4O4S — CID 5308363

IUPACethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3nc4ccsc4c(=O)n3c2)CC1
InChIInChI=1S/C18H18N4O4S/c1-2-26-18(25)21-8-6-20(7-9-21)16(23)12-3-4-14-19-13-5-10-27-15(13)17(24)22(14)11-12/h3-5,10-11H,2,6-9H2,1H3
InChIKeyXTBUGLSERWBVHH-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.82
Rot. Bonds2

About ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate

ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate (PubChem CID 5308363) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate
PubChem CID5308363
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Nameethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3nc4ccsc4c(=O)n3c2)CC1
InChIInChI=1S/C18H18N4O4S/c1-2-26-18(25)21-8-6-20(7-9-21)16(23)12-3-4-14-19-13-5-10-27-15(13)17(24)22(14)11-12/h3-5,10-11H,2,6-9H2,1H3
InChIKeyXTBUGLSERWBVHH-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate (CID 5308363) is ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc3nc4ccsc4c(=O)n3c2)CC1.
What is the InChIKey of ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate?
The InChIKey is XTBUGLSERWBVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-26-18(25)21-8-6-20(7-9-21)16(23)12-3-4-14-19-13-5-10-27-15(13)17(24)22(14)11-12/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate?
ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 5308363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).