1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate

C21H17N3O3S — CID 55528627

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OC(C)c2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-5-7-15(8-6-13)17-9-11-28-18(17)21(25)26-14(2)20-23-19(24-27-20)16-4-3-10-22-12-16/h3-12,14H,1-2H3
InChIKeyAXLYYVCZYMVGHS-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.09
Rot. Bonds5

About 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 55528627) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID55528627
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OC(C)c2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-5-7-15(8-6-13)17-9-11-28-18(17)21(25)26-14(2)20-23-19(24-27-20)16-4-3-10-22-12-16/h3-12,14H,1-2H3
InChIKeyAXLYYVCZYMVGHS-UHFFFAOYSA-N
XLogP5.09
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2-hydroxy-5-methylbenzoate
CID 52562250
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-methylfuran-2-carboxylate
CID 46544316
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl quinoline-2-carboxylate
CID 46688253
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2,2-diphenylacetate
CID 46688129
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-bromophenyl)acetate
CID 46548702
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55547075
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate
CID 46526124
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 46544490
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 55530161
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 55546414
N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 62627315

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate (CID 55528627) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OC(C)c2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is AXLYYVCZYMVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-5-7-15(8-6-13)17-9-11-28-18(17)21(25)26-14(2)20-23-19(24-27-20)16-4-3-10-22-12-16/h3-12,14H,1-2H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 55528627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).