[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

C24H24N4O6S — CID 91916793

About [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

[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 (PubChem CID 91916793) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 91916793
• Molecular Formula: C24H24N4O6S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.14
• IUPAC Name: [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
• SMILES: COc1ccc(CN2C=C(C(=O)OCc3nc(Cc4cccc(C)c4)no3)C(C)=NS2(=O)=O)cc1
• InChI: InChI=1S/C24H24N4O6S/c1-16-5-4-6-19(11-16)12-22-25-23(34-26-22)15-33-24(29)21-14-28(35(30,31)27-17(21)2)13-18-7-9-20(32-3)10-8-18/h4-11,14H,12-13,15H2,1-3H3
• InChIKey: NJLDBFGQERYEMZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 124.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1ccc(CN2C=C(C(=O)OCc3nc(Cc4cccc(C)c4)no3)C(C)=NS2(=O)=O)cc1.

What is the InChIKey of [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?

The InChIKey is NJLDBFGQERYEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-16-5-4-6-19(11-16)12-22-25-23(34-26-22)15-33-24(29)21-14-28(35(30,31)27-17(21)2)13-18-7-9-20(32-3)10-8-18/h4-11,14H,12-13,15H2,1-3H3.

What are the key properties of [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?

[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 has a molecular weight of 496.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 91916793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).