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

C23H23ClN6O3S — CID 50760962

IUPAC2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCOc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCCc4ccc(Cl)cc4)c3N)n2)cc1
InChIInChI=1S/C23H23ClN6O3S/c1-32-17-9-5-15(6-10-17)21-27-22(33-29-21)19-20(25)30(28-23(19)34-2)13-18(31)26-12-11-14-3-7-16(24)8-4-14/h3-10H,11-13,25H2,1-2H3,(H,26,31)
InChIKeyOMFNUEKKDCNGHJ-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.93
Rot. Bonds9

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

2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide (PubChem CID 50760962) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
PubChem CID50760962
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCOc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCCc4ccc(Cl)cc4)c3N)n2)cc1
InChIInChI=1S/C23H23ClN6O3S/c1-32-17-9-5-15(6-10-17)21-27-22(33-29-21)19-20(25)30(28-23(19)34-2)13-18(31)26-12-11-14-3-7-16(24)8-4-14/h3-10H,11-13,25H2,1-2H3,(H,26,31)
InChIKeyOMFNUEKKDCNGHJ-UHFFFAOYSA-N
XLogP3.93
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.93
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-(5-chloro-2-methylphenyl)acetamide
CID 27536895
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-(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-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94117926
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50761108
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-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
N-[2-(4-chlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050345
3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083235
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

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-[2-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 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) is 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]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-[2-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide is COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCCc4ccc(Cl)cc4)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-[2-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is OMFNUEKKDCNGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-32-17-9-5-15(6-10-17)21-27-22(33-29-21)19-20(25)30(28-23(19)34-2)13-18(31)26-12-11-14-3-7-16(24)8-4-14/h3-10H,11-13,25H2,1-2H3,(H,26,31).
What are the key properties of 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide?
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 499.00 g/mol, XLogP of 3.93, 9 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-[2-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 50760962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).