1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C21H23N3O4S — CID 43044497

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H23N3O4S/c1-12-11-15(22-20(26)21(3,4)5)29-16(12)19(25)27-13(2)17-23-24-18(28-17)14-9-7-6-8-10-14/h6-11,13H,1-5H3,(H,22,26)
InChIKeyLDSSWEHADNYOBW-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.01
Rot. Bonds5

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 43044497) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID43044497
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H23N3O4S/c1-12-11-15(22-20(26)21(3,4)5)29-16(12)19(25)27-13(2)17-23-24-18(28-17)14-9-7-6-8-10-14/h6-11,13H,1-5H3,(H,22,26)
InChIKeyLDSSWEHADNYOBW-UHFFFAOYSA-N
XLogP5.01
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4,5-dibromothiophene-2-carboxylate
CID 55384537
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 46676920
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 43016426
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 43044497) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is LDSSWEHADNYOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-11-15(22-20(26)21(3,4)5)29-16(12)19(25)27-13(2)17-23-24-18(28-17)14-9-7-6-8-10-14/h6-11,13H,1-5H3,(H,22,26).
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43044497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).