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

C22H21ClN6O2S — CID 50760815

IUPAC2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCSc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C22H21ClN6O2S/c1-13-6-5-8-14(10-13)20-26-21(31-28-20)18-19(24)29(27-22(18)32-2)12-17(30)25-11-15-7-3-4-9-16(15)23/h3-10H,11-12,24H2,1-2H3,(H,25,30)
InChIKeyZMFSIYXHHFPNOI-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.18
Rot. Bonds7

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

2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 50760815) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 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-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID50760815
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC Name2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCSc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C22H21ClN6O2S/c1-13-6-5-8-14(10-13)20-26-21(31-28-20)18-19(24)29(27-22(18)32-2)12-17(30)25-11-15-7-3-4-9-16(15)23/h3-10H,11-12,24H2,1-2H3,(H,25,30)
InChIKeyZMFSIYXHHFPNOI-UHFFFAOYSA-N
XLogP4.18
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.18
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-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
CID 50760671
N-[(2-chlorophenyl)methyl]-2-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]acetamide
CID 51366753
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-(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-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 50761128
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
CID 42585182
N-[(2-chlorophenyl)methyl]-2-[6-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyridazin-1-yl]acetamide
CID 53157403
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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 50760962

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-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 50760815) is 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]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-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is CSc1nn(CC(=O)NCc2ccccc2Cl)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-chlorophenyl)methyl]acetamide?
The InChIKey is ZMFSIYXHHFPNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-13-6-5-8-14(10-13)20-26-21(31-28-20)18-19(24)29(27-22(18)32-2)12-17(30)25-11-15-7-3-4-9-16(15)23/h3-10H,11-12,24H2,1-2H3,(H,25,30).
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-chlorophenyl)methyl]acetamide?
2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 468.97 g/mol, XLogP of 4.18, 7 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-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 50760815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).