[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C19H19N3O5S — CID 7634572

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3c(NC(C)=O)sc(C)c3C)n2)c1
InChIInChI=1S/C19H19N3O5S/c1-10-11(2)28-18(20-12(3)23)16(10)19(24)26-9-15-21-17(22-27-15)13-6-5-7-14(8-13)25-4/h5-8H,9H2,1-4H3,(H,20,23)
InChIKeyLXNHPRWWNZTYCI-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.74
Rot. Bonds6

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7634572) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7634572
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3c(NC(C)=O)sc(C)c3C)n2)c1
InChIInChI=1S/C19H19N3O5S/c1-10-11(2)28-18(20-12(3)23)16(10)19(24)26-9-15-21-17(22-27-15)13-6-5-7-14(8-13)25-4/h5-8H,9H2,1-4H3,(H,20,23)
InChIKeyLXNHPRWWNZTYCI-UHFFFAOYSA-N
XLogP3.74
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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 2,5-dimethylfuran-3-carboxylate
CID 8860099
N-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetamide
CID 17427274
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824573
[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-(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 2-nitrobenzoate
CID 9454687
[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 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782771
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 34793994
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7634572) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is COc1cccc(-c2noc(COC(=O)c3c(NC(C)=O)sc(C)c3C)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LXNHPRWWNZTYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10-11(2)28-18(20-12(3)23)16(10)19(24)26-9-15-21-17(22-27-15)13-6-5-7-14(8-13)25-4/h5-8H,9H2,1-4H3,(H,20,23).
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 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-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7634572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).