[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C16H16N4O6S — CID 91906576

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)C3=CN(C)S(=O)(=O)N=C3C)n2)c1
InChIInChI=1S/C16H16N4O6S/c1-10-13(8-20(2)27(22,23)19-10)16(21)25-9-14-17-15(18-26-14)11-5-4-6-12(7-11)24-3/h4-8H,9H2,1-3H3
InChIKeyCCDCNNXUPOWZFY-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.32
Rot. Bonds5

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91906576) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91906576
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)C3=CN(C)S(=O)(=O)N=C3C)n2)c1
InChIInChI=1S/C16H16N4O6S/c1-10-13(8-20(2)27(22,23)19-10)16(21)25-9-14-17-15(18-26-14)11-5-4-6-12(7-11)24-3/h4-8H,9H2,1-3H3
InChIKeyCCDCNNXUPOWZFY-UHFFFAOYSA-N
XLogP1.32
TPSA124.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91906569
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
2-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17479278
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 7805802
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-methylphenoxy)propanoate
CID 55316530
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethylquinoline-4-carboxylate
CID 18085554

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91906576) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is COc1cccc(-c2noc(COC(=O)C3=CN(C)S(=O)(=O)N=C3C)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is CCDCNNXUPOWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-10-13(8-20(2)27(22,23)19-10)16(21)25-9-14-17-15(18-26-14)11-5-4-6-12(7-11)24-3/h4-8H,9H2,1-3H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91906576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).