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

C16H16N4O5S — CID 91906569

IUPAC[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C16H16N4O5S/c1-10-5-4-6-12(7-10)15-17-14(25-18-15)9-24-16(21)13-8-20(3)26(22,23)19-11(13)2/h4-8H,9H2,1-3H3
InChIKeyLBAHZSTWGISBBD-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.62
Rot. Bonds4

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

[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91906569) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is [3-(3-methylphenyl)-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-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91906569
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C16H16N4O5S/c1-10-5-4-6-12(7-10)15-17-14(25-18-15)9-24-16(21)13-8-20(3)26(22,23)19-11(13)2/h4-8H,9H2,1-3H3
InChIKeyLBAHZSTWGISBBD-UHFFFAOYSA-N
XLogP1.62
TPSA114.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate with MolForge

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91906576
[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91916793
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537513
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
5-[(4-ethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895405
5-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029122
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
CID 46856565

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)-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-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91906569) is [3-(3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1nc(-c2cccc(C)c2)no1.
What is the InChIKey of [3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is LBAHZSTWGISBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-10-5-4-6-12(7-10)15-17-14(25-18-15)9-24-16(21)13-8-20(3)26(22,23)19-11(13)2/h4-8H,9H2,1-3H3.
What are the key properties of [3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91906569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).