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

C22H21ClN6O3S — CID 27536593

IUPAC2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCOc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(Cl)c4)c3N)n2)cc1
InChIInChI=1S/C22H21ClN6O3S/c1-12-4-7-14(10-16(12)23)25-17(30)11-29-19(24)18(22(27-29)33-3)21-26-20(28-32-21)13-5-8-15(31-2)9-6-13/h4-10H,11,24H2,1-3H3,(H,25,30)
InChIKeyJIQLODOXTPQGCL-UHFFFAOYSA-N
MW484.97 g/mol
LogP4.51
Rot. Bonds7

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

2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 27536593) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID27536593
Molecular FormulaC22H21ClN6O3S
Molecular Weight484.97 g/mol
Exact Mass484.11
IUPAC Name2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCOc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(Cl)c4)c3N)n2)cc1
InChIInChI=1S/C22H21ClN6O3S/c1-12-4-7-14(10-16(12)23)25-17(30)11-29-19(24)18(22(27-29)33-3)21-26-20(28-32-21)13-5-8-15(31-2)9-6-13/h4-10H,11,24H2,1-3H3,(H,25,30)
InChIKeyJIQLODOXTPQGCL-UHFFFAOYSA-N
XLogP4.51
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(5-chloro-2-methylphenyl)acetamide
CID 27536895
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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide
CID 94117907
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 50760962
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-acetamido-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 52910808
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-(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-(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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 50742983

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide is COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(Cl)c4)c3N)n2)cc1.
What is the InChIKey of 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is JIQLODOXTPQGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c1-12-4-7-14(10-16(12)23)25-17(30)11-29-19(24)18(22(27-29)33-3)21-26-20(28-32-21)13-5-8-15(31-2)9-6-13/h4-10H,11,24H2,1-3H3,(H,25,30).
What are the key properties of 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 484.97 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 27536593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).