N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H21ClN4O2S — CID 46669970

IUPACN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)o2)c1
InChIInChI=1S/C22H21ClN4O2S/c1-14-9-15(2)11-17(10-14)21-25-26-22(29-21)30-13-20(28)27(8-4-7-24)18-5-6-19(23)16(3)12-18/h5-6,9-12H,4,8,13H2,1-3H3
InChIKeyYBSBTUYFBGXZTN-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.35
Rot. Bonds7

About N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 46669970) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID46669970
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)o2)c1
InChIInChI=1S/C22H21ClN4O2S/c1-14-9-15(2)11-17(10-14)21-25-26-22(29-21)30-13-20(28)27(8-4-7-24)18-5-6-19(23)16(3)12-18/h5-6,9-12H,4,8,13H2,1-3H3
InChIKeyYBSBTUYFBGXZTN-UHFFFAOYSA-N
XLogP5.35
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46667912
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 7661151
N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 55465556
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43067884
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7466907
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
N-(2-cyanoethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7376793
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24573740
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)-N-(2-cyanoethyl)acetamide
CID 7420241

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 46669970) is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)o2)c1.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YBSBTUYFBGXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-14-9-15(2)11-17(10-14)21-25-26-22(29-21)30-13-20(28)27(8-4-7-24)18-5-6-19(23)16(3)12-18/h5-6,9-12H,4,8,13H2,1-3H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 440.96 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46669970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).