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

C19H19N3O3S — CID 110632073

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2nc(-c3cccs3)no2)cc1C
InChIInChI=1S/C19H19N3O3S/c1-12-5-6-14(10-13(12)2)15(23)7-8-17(24)20-11-18-21-19(22-25-18)16-4-3-9-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyCUMGPFIWALFCBI-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.69
Rot. Bonds7

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

4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (PubChem CID 110632073) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
PubChem CID110632073
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2nc(-c3cccs3)no2)cc1C
InChIInChI=1S/C19H19N3O3S/c1-12-5-6-14(10-13(12)2)15(23)7-8-17(24)20-11-18-21-19(22-25-18)16-4-3-9-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyCUMGPFIWALFCBI-UHFFFAOYSA-N
XLogP3.69
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110310634
2-(3,4-dimethylphenoxy)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 92801393
4-(3,4-dimethylphenyl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 35009611
5-oxo-5-phenyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
CID 110354844
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
3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
3-(benzenesulfonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110310602
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 92801395
4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32989416
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
4-(1,3-dioxoisoindol-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 92801404

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (CID 110632073) is 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is Cc1ccc(C(=O)CCC(=O)NCc2nc(-c3cccs3)no2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The InChIKey is CUMGPFIWALFCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-5-6-14(10-13(12)2)15(23)7-8-17(24)20-11-18-21-19(22-25-18)16-4-3-9-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide has a molecular weight of 369.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 110632073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).