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

C19H24N6O3S — CID 94117907

IUPAC2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1nc(SC)c(-c2nc(-c3ccc(OC)cc3)no2)c1N
InChIInChI=1S/C19H24N6O3S/c1-5-11(2)21-14(26)10-25-16(20)15(19(23-25)29-4)18-22-17(24-28-18)12-6-8-13(27-3)9-7-12/h6-9,11H,5,10,20H2,1-4H3,(H,21,26)/t11-/m0/s1
InChIKeyUJQKIUMRCLOAOI-NSHDSACASA-N
MW416.51 g/mol
LogP2.83
Rot. Bonds8

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

2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide (PubChem CID 94117907) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide
PubChem CID94117907
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1nc(SC)c(-c2nc(-c3ccc(OC)cc3)no2)c1N
InChIInChI=1S/C19H24N6O3S/c1-5-11(2)21-14(26)10-25-16(20)15(19(23-25)29-4)18-22-17(24-28-18)12-6-8-13(27-3)9-7-12/h6-9,11H,5,10,20H2,1-4H3,(H,21,26)/t11-/m0/s1
InChIKeyUJQKIUMRCLOAOI-NSHDSACASA-N
XLogP2.83
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.83
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-methylphenyl)acetamide
CID 27536593
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-[(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-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-(4-ethylphenyl)acetamide
CID 42585316
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-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50761108
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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 50760709
2-[5-acetamido-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 52910808

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-[(2S)-butan-2-yl]acetamide?
The IUPAC name of 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) is 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]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-[(2S)-butan-2-yl]acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide is CC[C@H](C)NC(=O)Cn1nc(SC)c(-c2nc(-c3ccc(OC)cc3)no2)c1N.
What is the InChIKey of 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide?
The InChIKey is UJQKIUMRCLOAOI-NSHDSACASA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-5-11(2)21-14(26)10-25-16(20)15(19(23-25)29-4)18-22-17(24-28-18)12-6-8-13(27-3)9-7-12/h6-9,11H,5,10,20H2,1-4H3,(H,21,26)/t11-/m0/s1.
What are the key properties of 2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide?
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-butan-2-yl]acetamide has a molecular weight of 416.51 g/mol, XLogP of 2.83, 8 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-[(2S)-butan-2-yl]acetamide is sourced from PubChem (CID 94117907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).