2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide

C22H22N6O2S — CID 50760671

IUPAC2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCSc1nn(CC(=O)Nc2ccccc2C)c(N)c1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C22H22N6O2S/c1-13-7-6-9-15(11-13)20-25-21(30-27-20)18-19(23)28(26-22(18)31-3)12-17(29)24-16-10-5-4-8-14(16)2/h4-11H,12,23H2,1-3H3,(H,24,29)
InChIKeyVYDOKPGLZNWTLP-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.16
Rot. Bonds6

About 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide

2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 50760671) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID50760671
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCSc1nn(CC(=O)Nc2ccccc2C)c(N)c1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C22H22N6O2S/c1-13-7-6-9-15(11-13)20-25-21(30-27-20)18-19(23)28(26-22(18)31-3)12-17(29)24-16-10-5-4-8-14(16)2/h4-11H,12,23H2,1-3H3,(H,24,29)
InChIKeyVYDOKPGLZNWTLP-UHFFFAOYSA-N
XLogP4.16
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 50760831
2-[5-amino-3-methylsulfanyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50760774
2-[5-amino-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 50742983
2-[5-amino-3-methylsulfanyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 50760881
2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50760815
2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50761108
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 27536895
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 42585222
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
CID 42585182
2-[5-amino-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 50761128
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 27536593
2-[5-amino-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 42585316

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide (CID 50760671) is 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide is CSc1nn(CC(=O)Nc2ccccc2C)c(N)c1-c1nc(-c2cccc(C)c2)no1.
What is the InChIKey of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is VYDOKPGLZNWTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13-7-6-9-15(11-13)20-25-21(30-27-20)18-19(23)28(26-22(18)31-3)12-17(29)24-16-10-5-4-8-14(16)2/h4-11H,12,23H2,1-3H3,(H,24,29).
What are the key properties of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide?
2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 434.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50760671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).