3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide

C25H23N3O4S — CID 100761122

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3Sc3ccccc3)n2)cc1OC
InChIInChI=1S/C25H23N3O4S/c1-30-20-13-12-17(16-21(20)31-2)25-27-24(32-28-25)15-14-23(29)26-19-10-6-7-11-22(19)33-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H,26,29)
InChIKeyPBWDHZSRCPQEMS-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.48
Rot. Bonds9

About 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide (PubChem CID 100761122) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide
PubChem CID100761122
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3Sc3ccccc3)n2)cc1OC
InChIInChI=1S/C25H23N3O4S/c1-30-20-13-12-17(16-21(20)31-2)25-27-24(32-28-25)15-14-23(29)26-19-10-6-7-11-22(19)33-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H,26,29)
InChIKeyPBWDHZSRCPQEMS-UHFFFAOYSA-N
XLogP5.48
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 100760794
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 100758550
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 3159518
N-(2-phenylsulfanylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756344
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
CID 2989452
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2989774
N-(2,4-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26584637
N-(2-phenylsulfanylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24655609
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxy-4-methylphenyl)propanamide
CID 9087269
N-(2,6-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100761019
N-(2-methoxyphenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2000634
N-(2-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3750282

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide (CID 100761122) is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide is COc1ccc(-c2noc(CCC(=O)Nc3ccccc3Sc3ccccc3)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide?
The InChIKey is PBWDHZSRCPQEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-30-20-13-12-17(16-21(20)31-2)25-27-24(32-28-25)15-14-23(29)26-19-10-6-7-11-22(19)33-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H,26,29).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide?
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide has a molecular weight of 461.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylsulfanylphenyl)propanamide is sourced from PubChem (CID 100761122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).