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

C20H21N3O4S — CID 99999137

IUPACN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCOc1ccc(-c2noc(CNC(=O)CSc3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C20H21N3O4S/c1-13-4-7-15(8-5-13)28-12-18(24)21-11-19-22-20(23-27-19)16-9-6-14(25-2)10-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyFZSHNZMJFCMTJW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.47
Rot. Bonds8

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

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 99999137) 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]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID99999137
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCOc1ccc(-c2noc(CNC(=O)CSc3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C20H21N3O4S/c1-13-4-7-15(8-5-13)28-12-18(24)21-11-19-22-20(23-27-19)16-9-6-14(25-2)10-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyFZSHNZMJFCMTJW-UHFFFAOYSA-N
XLogP3.47
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999133
3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide
CID 51100882
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 2997012
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 132660664
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
CID 99998967
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 55411798
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline
CID 51202901
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
2-(4-methoxyphenyl)sulfanyl-N-[(2,4,6-trimethylphenyl)methyl]acetamide
CID 78851945

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide (CID 99999137) is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide is COc1ccc(-c2noc(CNC(=O)CSc3ccc(C)cc3)n2)c(OC)c1.
What is the InChIKey of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is FZSHNZMJFCMTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-4-7-15(8-5-13)28-12-18(24)21-11-19-22-20(23-27-19)16-9-6-14(25-2)10-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide?
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 399.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 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]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 99999137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).