[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate

C16H16N4O5S — CID 167813497

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3c(C)nsc3N)n2)cc1OC
InChIInChI=1S/C16H16N4O5S/c1-8-13(14(17)26-20-8)16(21)24-7-12-18-15(19-25-12)9-4-5-10(22-2)11(6-9)23-3/h4-6H,7,17H2,1-3H3
InChIKeyDWWSGIJMQXTRGD-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.46
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 167813497) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID167813497
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3c(C)nsc3N)n2)cc1OC
InChIInChI=1S/C16H16N4O5S/c1-8-13(14(17)26-20-8)16(21)24-7-12-18-15(19-25-12)9-4-5-10(22-2)11(6-9)23-3/h4-6H,7,17H2,1-3H3
InChIKeyDWWSGIJMQXTRGD-UHFFFAOYSA-N
XLogP2.46
TPSA122.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 39813849
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39799304
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
CID 9485299
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55366173

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate (CID 167813497) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate is COc1ccc(-c2noc(COC(=O)c3c(C)nsc3N)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is DWWSGIJMQXTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-8-13(14(17)26-20-8)16(21)24-7-12-18-15(19-25-12)9-4-5-10(22-2)11(6-9)23-3/h4-6H,7,17H2,1-3H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 167813497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).