propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate

C20H21N3O4S — CID 38908772

IUPACpropyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-12-26-20(25)14-8-10-15(11-9-14)21-17(24)6-3-7-18-22-19(23-27-18)16-5-4-13-28-16/h4-5,8-11,13H,2-3,6-7,12H2,1H3,(H,21,24)
InChIKeyWYVXRZQJGIWTGH-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.33
Rot. Bonds9

About propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate

propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate (PubChem CID 38908772) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate
PubChem CID38908772
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namepropyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-2-12-26-20(25)14-8-10-15(11-9-14)21-17(24)6-3-7-18-22-19(23-27-18)16-5-4-13-28-16/h4-5,8-11,13H,2-3,6-7,12H2,1H3,(H,21,24)
InChIKeyWYVXRZQJGIWTGH-UHFFFAOYSA-N
XLogP4.33
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate 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

2-methyl-N-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanamide
CID 36557890
propyl 4-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 36801497
N-cyclohexyl-N-methyl-4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzamide
CID 55919488
N-methyl-3-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzamide
CID 38924123
N-(4-phenylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9075415
N-[4-(dimethylamino)-3,5-difluorophenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55862290
N-(4-methylsulfonylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089801
N-[2-(ethylaminomethyl)phenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119440771
N-(2,3-dimethylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612290
N-[3-(aminomethyl)pentan-3-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119571905
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 17101301
N-(4-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51229421

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate?
The IUPAC name of propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate (CID 38908772) is propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate.
What is the SMILES notation for propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate?
The canonical SMILES for propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate?
The InChIKey is WYVXRZQJGIWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-12-26-20(25)14-8-10-15(11-9-14)21-17(24)6-3-7-18-22-19(23-27-18)16-5-4-13-28-16/h4-5,8-11,13H,2-3,6-7,12H2,1H3,(H,21,24).
What are the key properties of propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate?
propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate has a molecular weight of 399.47 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate is sourced from PubChem (CID 38908772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).