N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H22ClN3O3S — CID 112786974

IUPACN-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)NC(C)c3ccccc3Cl)o2)c1
InChIInChI=1S/C21H22ClN3O3S/c1-13-8-9-14(2)18(10-13)27-11-20-24-25-21(28-20)29-12-19(26)23-15(3)16-6-4-5-7-17(16)22/h4-10,15H,11-12H2,1-3H3,(H,23,26)
InChIKeyHTEIYVAFXOVAPB-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.89
Rot. Bonds8

About N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112786974) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID112786974
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)NC(C)c3ccccc3Cl)o2)c1
InChIInChI=1S/C21H22ClN3O3S/c1-13-8-9-14(2)18(10-13)27-11-20-24-25-21(28-20)29-12-19(26)23-15(3)16-6-4-5-7-17(16)22/h4-10,15H,11-12H2,1-3H3,(H,23,26)
InChIKeyHTEIYVAFXOVAPB-UHFFFAOYSA-N
XLogP4.89
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 112786873
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 78833592
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 112786963
N-(5-chloro-2-pyridinyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786877
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 112786948
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 78815183
N-cycloheptyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786968
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7418369
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262700
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7459344
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112786974) is N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(C)c(OCc2nnc(SCC(=O)NC(C)c3ccccc3Cl)o2)c1.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HTEIYVAFXOVAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13-8-9-14(2)18(10-13)27-11-20-24-25-21(28-20)29-12-19(26)23-15(3)16-6-4-5-7-17(16)22/h4-10,15H,11-12H2,1-3H3,(H,23,26).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112786974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).