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

C20H21N3O4S — CID 99998967

IUPACN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)CSc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C20H21N3O4S/c1-23(19(24)13-28-15-7-5-4-6-8-15)12-18-21-20(22-27-18)16-10-9-14(25-2)11-17(16)26-3/h4-11H,12-13H2,1-3H3
InChIKeyACHHIBWTQLCULS-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.50
Rot. Bonds8

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

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide (PubChem CID 99998967) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
PubChem CID99998967
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)CSc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C20H21N3O4S/c1-23(19(24)13-28-15-7-5-4-6-8-15)12-18-21-20(22-27-18)16-10-9-14(25-2)11-17(16)26-3/h4-11H,12-13H2,1-3H3
InChIKeyACHHIBWTQLCULS-UHFFFAOYSA-N
XLogP3.50
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 99999152
2-(4-chlorophenyl)sulfanyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 50874883
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methoxyphenoxy)-N-methylbutanamide
CID 132672307
N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
N-methyl-2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874866
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999137
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)-N-methylbutanamide
CID 132671916
(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99998559
3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364
(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99996340

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide?
The IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide (CID 99998967) is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide is COc1ccc(-c2noc(CN(C)C(=O)CSc3ccccc3)n2)c(OC)c1.
What is the InChIKey of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide?
The InChIKey is ACHHIBWTQLCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-23(19(24)13-28-15-7-5-4-6-8-15)12-18-21-20(22-27-18)16-10-9-14(25-2)11-17(16)26-3/h4-11H,12-13H2,1-3H3.
What are the key properties of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide?
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide has a molecular weight of 399.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 99998967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).