N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H21Cl2N3O5S — CID 27912722

IUPACN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)o2)cc(OC)c1OC
InChIInChI=1S/C21H21Cl2N3O5S/c1-26(10-12-5-6-14(22)15(23)7-12)18(27)11-32-21-25-24-20(31-21)13-8-16(28-2)19(30-4)17(9-13)29-3/h5-9H,10-11H2,1-4H3
InChIKeyHVGVMDKVIAUWCK-UHFFFAOYSA-N
MW498.39 g/mol
LogP4.82
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 27912722) has the molecular formula C21H21Cl2N3O5S and a molecular weight of 498.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID27912722
Molecular FormulaC21H21Cl2N3O5S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)o2)cc(OC)c1OC
InChIInChI=1S/C21H21Cl2N3O5S/c1-26(10-12-5-6-14(22)15(23)7-12)18(27)11-32-21-25-24-20(31-21)13-8-16(28-2)19(30-4)17(9-13)29-3/h5-9H,10-11H2,1-4H3
InChIKeyHVGVMDKVIAUWCK-UHFFFAOYSA-N
XLogP4.82
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27967544
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18777851
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 34358258
N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 78863654
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7805643
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
N-(2,4,6-trichlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2524171
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dichlorophenyl)methyl]-N-ethylacetamide
CID 52705708
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 27912722) is N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)o2)cc(OC)c1OC.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HVGVMDKVIAUWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5S/c1-26(10-12-5-6-14(22)15(23)7-12)18(27)11-32-21-25-24-20(31-21)13-8-16(28-2)19(30-4)17(9-13)29-3/h5-9H,10-11H2,1-4H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 498.39 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27912722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).