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

C23H28N4O6S — CID 91916786

IUPAC[5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCOc1ccc(CN2C=C(C(=O)OCc3noc(CC4CCCCC4)n3)C(C)=NS2(=O)=O)cc1
InChIInChI=1S/C23H28N4O6S/c1-16-20(14-27(34(29,30)26-16)13-18-8-10-19(31-2)11-9-18)23(28)32-15-21-24-22(33-25-21)12-17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13,15H2,1-2H3
InChIKeyWKITVDREVIXEAU-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.35
Rot. Bonds8

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

[5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91916786) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Name[5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91916786
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name[5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCOc1ccc(CN2C=C(C(=O)OCc3noc(CC4CCCCC4)n3)C(C)=NS2(=O)=O)cc1
InChIInChI=1S/C23H28N4O6S/c1-16-20(14-27(34(29,30)26-16)13-18-8-10-19(31-2)11-9-18)23(28)32-15-21-24-22(33-25-21)12-17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13,15H2,1-2H3
InChIKeyWKITVDREVIXEAU-UHFFFAOYSA-N
XLogP3.35
TPSA124.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91916786) is [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is COc1ccc(CN2C=C(C(=O)OCc3noc(CC4CCCCC4)n3)C(C)=NS2(=O)=O)cc1.
What is the InChIKey of [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is WKITVDREVIXEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-16-20(14-27(34(29,30)26-16)13-18-8-10-19(31-2)11-9-18)23(28)32-15-21-24-22(33-25-21)12-17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13,15H2,1-2H3.
What are the key properties of [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
[5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91916786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).