2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide

C19H20N4O3S — CID 4919168

IUPAC2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide
SMILESCCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C19H20N4O3S/c1-3-19(2)9-13-14(11-26-19)27-17-16(13)18(25)23(22-21-17)10-15(24)20-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24)
InChIKeyAASLZBSUJFQVCT-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.73
Rot. Bonds4

About 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide

2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide (PubChem CID 4919168) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide
PubChem CID4919168
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide
SMILESCCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C19H20N4O3S/c1-3-19(2)9-13-14(11-26-19)27-17-16(13)18(25)23(22-21-17)10-15(24)20-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24)
InChIKeyAASLZBSUJFQVCT-UHFFFAOYSA-N
XLogP2.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide with MolForge

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Related Compounds

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CID 777124
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CID 2019974
3-Benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,2,3-triaza-fluoren-4-one
CID 2026019
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CID 3520069
2-(6,6-Dimethyl-4-oxo-5,8-dihydro-4H,6H-7-oxa-9-thia-1,2,3-triaza-fluoren-3-yl)-N-m-tolyl-acetamide
CID 3728741
N-phenyl-2-(3,7,7-trimethyl-2,4-dioxo-2,3,4,6,7,9-hexahydro-1H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-1-yl)acetamide
CID 8071090
N-(4-chlorophenyl)-2-(6-ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)acetamide
CID 11838418
2-(6,6-Dimethyl-4-oxo-5,8-dihydro-4H,6H-7-oxa-9-thia-1,2,3-triaza-fluoren-3-yl)-N-o-tolyl-acetamide
CID 1983292
N-(4-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl)acetamide
CID 993077
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CID 3711151
Isopropyl 3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]acetyl}amino)benzoate
CID 16014353
2-(6,6-Dimethyl-4-oxo-5,8-dihydro-4H,6H-7-oxa-9-thia-1,2,3-triaza-fluoren-3-yl)-N-phenyl-acetamide
CID 1878529

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide?
The IUPAC name of 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide (CID 4919168) is 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide?
The canonical SMILES for 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide is CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide?
The InChIKey is AASLZBSUJFQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-19(2)9-13-14(11-26-19)27-17-16(13)18(25)23(22-21-17)10-15(24)20-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,20,24).
What are the key properties of 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide?
2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide has a molecular weight of 384.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-phenylacetamide is sourced from PubChem (CID 4919168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).