N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C20H19Cl2N3O3S — CID 55581358

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)C(C)c3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C20H19Cl2N3O3S/c1-12(16-9-6-14(21)10-17(16)22)25(2)18(26)11-29-20-24-23-19(28-20)13-4-7-15(27-3)8-5-13/h4-10,12H,11H2,1-3H3
InChIKeyXYJQPCYXATVZKN-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.36
Rot. Bonds7

About N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 55581358) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID55581358
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)C(C)c3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C20H19Cl2N3O3S/c1-12(16-9-6-14(21)10-17(16)22)25(2)18(26)11-29-20-24-23-19(28-20)13-4-7-15(27-3)8-5-13/h4-10,12H,11H2,1-3H3
InChIKeyXYJQPCYXATVZKN-UHFFFAOYSA-N
XLogP5.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55594959
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78839592
N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7431219
N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 78863654
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]acetamide
CID 60582141
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33079243
N,N-bis(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7170626
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186455
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4313387
(2-fluorophenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78776785
(NZ)-N-[1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethylidene]hydroxylamine
CID 155813484

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 55581358) is N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is COc1ccc(-c2nnc(SCC(=O)N(C)C(C)c3ccc(Cl)cc3Cl)o2)cc1.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is XYJQPCYXATVZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-12(16-9-6-14(21)10-17(16)22)25(2)18(26)11-29-20-24-23-19(28-20)13-4-7-15(27-3)8-5-13/h4-10,12H,11H2,1-3H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 452.36 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 55581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).