2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide

C17H20N4O3S — CID 20884311

IUPAC2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCc1nn(CC(=O)NCC2CCCO2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C17H20N4O3S/c1-2-15-19-20(10-16(22)18-9-11-4-3-6-24-11)17(23)13-8-14-12(21(13)15)5-7-25-14/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,18,22)
InChIKeyXLKKWWOSCHWRQL-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.57
Rot. Bonds5

About 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 20884311) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID20884311
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCc1nn(CC(=O)NCC2CCCO2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C17H20N4O3S/c1-2-15-19-20(10-16(22)18-9-11-4-3-6-24-11)17(23)13-8-14-12(21(13)15)5-7-25-14/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,18,22)
InChIKeyXLKKWWOSCHWRQL-UHFFFAOYSA-N
XLogP1.57
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 20893483
N-[(4-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884297
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51589163
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-pyridin-4-ylacetamide
CID 16669755
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 7437573
N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670005
N-cycloheptyl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884572
2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7335205
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
4-[(E)-but-2-enyl]-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324353
2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53006772
2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40842952

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 20884311) is 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide is CCc1nn(CC(=O)NCC2CCCO2)c(=O)c2cc3sccc3n12.
What is the InChIKey of 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XLKKWWOSCHWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-15-19-20(10-16(22)18-9-11-4-3-6-24-11)17(23)13-8-14-12(21(13)15)5-7-25-14/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,18,22).
What are the key properties of 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 360.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 20884311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).