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

C21H18N6O4S — CID 42585182

IUPAC2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
SMILESCSc1nn(CC(=O)Nc2ccccc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H18N6O4S/c1-32-21-17(18(22)27(25-21)10-16(28)23-13-5-3-2-4-6-13)20-24-19(26-31-20)12-7-8-14-15(9-12)30-11-29-14/h2-9H,10-11,22H2,1H3,(H,23,28)
InChIKeyNAOYANRJSIVQJS-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.27
Rot. Bonds6

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

2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide (PubChem CID 42585182) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
PubChem CID42585182
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
SMILESCSc1nn(CC(=O)Nc2ccccc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H18N6O4S/c1-32-21-17(18(22)27(25-21)10-16(28)23-13-5-3-2-4-6-13)20-24-19(26-31-20)12-7-8-14-15(9-12)30-11-29-14/h2-9H,10-11,22H2,1H3,(H,23,28)
InChIKeyNAOYANRJSIVQJS-UHFFFAOYSA-N
XLogP3.27
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 50761026
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-(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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 42585316
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-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
CID 50760671
2-[5-amino-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 50760709
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-(3-chloro-4-methoxyphenyl)acetamide
CID 53209729
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide (CID 42585182) is 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide is CSc1nn(CC(=O)Nc2ccccc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide?
The InChIKey is NAOYANRJSIVQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-32-21-17(18(22)27(25-21)10-16(28)23-13-5-3-2-4-6-13)20-24-19(26-31-20)12-7-8-14-15(9-12)30-11-29-14/h2-9H,10-11,22H2,1H3,(H,23,28).
What are the key properties of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide?
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide has a molecular weight of 450.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 42585182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).