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

C22H25N3O6S — CID 55596611

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCOc1ccc(-c2noc(CS(=O)(=O)C(C)C(=O)NCc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C22H25N3O6S/c1-14-5-7-16(8-6-14)12-23-22(26)15(2)32(27,28)13-20-24-21(25-31-20)17-9-10-18(29-3)19(11-17)30-4/h5-11,15H,12-13H2,1-4H3,(H,23,26)
InChIKeySYAQRHXRJRAQQR-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.68
Rot. Bonds9

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

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 55596611) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID55596611
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCOc1ccc(-c2noc(CS(=O)(=O)C(C)C(=O)NCc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C22H25N3O6S/c1-14-5-7-16(8-6-14)12-23-22(26)15(2)32(27,28)13-20-24-21(25-31-20)17-9-10-18(29-3)19(11-17)30-4/h5-11,15H,12-13H2,1-4H3,(H,23,26)
InChIKeySYAQRHXRJRAQQR-UHFFFAOYSA-N
XLogP2.68
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 86989471
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 8874838
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 6494658
(2R)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 94002916
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 7425580
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
CID 6494890
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40906015

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide (CID 55596611) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide is COc1ccc(-c2noc(CS(=O)(=O)C(C)C(=O)NCc3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is SYAQRHXRJRAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-5-7-16(8-6-14)12-23-22(26)15(2)32(27,28)13-20-24-21(25-31-20)17-9-10-18(29-3)19(11-17)30-4/h5-11,15H,12-13H2,1-4H3,(H,23,26).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 459.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 55596611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).