1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone

C17H19N3O5S — CID 110629035

IUPAC1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCc1ccccc1-c1noc(CC(=O)N2CCOC3CS(=O)(=O)CC32)n1
InChIInChI=1S/C17H19N3O5S/c1-11-4-2-3-5-12(11)17-18-15(25-19-17)8-16(21)20-6-7-24-14-10-26(22,23)9-13(14)20/h2-5,13-14H,6-10H2,1H3
InChIKeyRYYCBBKUHAVFGI-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.61
Rot. Bonds3

About 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone

1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 110629035) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID110629035
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCc1ccccc1-c1noc(CC(=O)N2CCOC3CS(=O)(=O)CC32)n1
InChIInChI=1S/C17H19N3O5S/c1-11-4-2-3-5-12(11)17-18-15(25-19-17)8-16(21)20-6-7-24-14-10-26(22,23)9-13(14)20/h2-5,13-14H,6-10H2,1H3
InChIKeyRYYCBBKUHAVFGI-UHFFFAOYSA-N
XLogP0.61
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-4-(2-methylphenyl)butan-1-one
CID 110629065
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 110414490
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-phenoxypropan-1-one
CID 110290051
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110427087
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110611909
1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98791830
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110424869
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone (CID 110629035) is 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone is Cc1ccccc1-c1noc(CC(=O)N2CCOC3CS(=O)(=O)CC32)n1.
What is the InChIKey of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is RYYCBBKUHAVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-11-4-2-3-5-12(11)17-18-15(25-19-17)8-16(21)20-6-7-24-14-10-26(22,23)9-13(14)20/h2-5,13-14H,6-10H2,1H3.
What are the key properties of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone?
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 377.42 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 110629035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).