ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate

C17H20N4O3S — CID 10713549

IUPACethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2NC(=O)c3sccc3-n3cccc32)CC1
InChIInChI=1S/C17H20N4O3S/c1-2-24-17(23)20-9-7-19(8-10-20)15-13-4-3-6-21(13)12-5-11-25-14(12)16(22)18-15/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)
InChIKeyUFIQUEFMTLLYJI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.05
Rot. Bonds2

About ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate

ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate (PubChem CID 10713549) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate
PubChem CID10713549
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2NC(=O)c3sccc3-n3cccc32)CC1
InChIInChI=1S/C17H20N4O3S/c1-2-24-17(23)20-9-7-19(8-10-20)15-13-4-3-6-21(13)12-5-11-25-14(12)16(22)18-15/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)
InChIKeyUFIQUEFMTLLYJI-UHFFFAOYSA-N
XLogP2.05
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride
CID 159985827
ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate
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CID 15158260
ethyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 75519126
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CID 115286815
ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate
CID 74049177
ethyl 4-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42286032
ethyl 4-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)piperazine-1-carboxylate
CID 107877861
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CID 51896985
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CID 47148348
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate (CID 10713549) is ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2NC(=O)c3sccc3-n3cccc32)CC1.
What is the InChIKey of ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate?
The InChIKey is UFIQUEFMTLLYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-24-17(23)20-9-7-19(8-10-20)15-13-4-3-6-21(13)12-5-11-25-14(12)16(22)18-15/h3-6,11,15H,2,7-10H2,1H3,(H,18,22).
What are the key properties of ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate?
ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-oxo-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraen-9-yl)piperazine-1-carboxylate is sourced from PubChem (CID 10713549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).