4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide

C21H23N3O3S — CID 110310634

IUPAC4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)NCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-8-6-14(7-9-15)16(25)10-11-18(26)22-13-19-23-20(24-27-19)17-5-4-12-28-17/h4-9,12H,10-11,13H2,1-3H3,(H,22,26)
InChIKeySJRVAQPVBGZJRC-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.37
Rot. Bonds7

About 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide

4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (PubChem CID 110310634) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
PubChem CID110310634
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)NCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-8-6-14(7-9-15)16(25)10-11-18(26)22-13-19-23-20(24-27-19)17-5-4-12-28-17/h4-9,12H,10-11,13H2,1-3H3,(H,22,26)
InChIKeySJRVAQPVBGZJRC-UHFFFAOYSA-N
XLogP4.37
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110632073
5-oxo-5-phenyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
CID 110354844
N-(2-amino-2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119625948
3-(benzenesulfonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110310602
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323159
3-(3,5-dimethoxyphenyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 51127201
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083296
4-tert-butyl-N-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]benzamide
CID 24590870
4-cyano-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51096359
4-(1,3-dioxoisoindol-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 92801404
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (CID 110310634) is 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is CC(C)(C)c1ccc(C(=O)CCC(=O)NCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The InChIKey is SJRVAQPVBGZJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)15-8-6-14(7-9-15)16(25)10-11-18(26)22-13-19-23-20(24-27-19)17-5-4-12-28-17/h4-9,12H,10-11,13H2,1-3H3,(H,22,26).
What are the key properties of 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide has a molecular weight of 397.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 110310634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).