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

C24H25ClN6O2S — CID 94117926

IUPAC2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCSc1nn(CC(=O)N[C@@H](C)CCc2ccccc2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C24H25ClN6O2S/c1-15(8-9-16-6-4-3-5-7-16)27-19(32)14-31-21(26)20(24(29-31)34-2)23-28-22(30-33-23)17-10-12-18(25)13-11-17/h3-7,10-13,15H,8-9,14,26H2,1-2H3,(H,27,32)/t15-/m0/s1
InChIKeyIIXNPOGDFSZOHK-HNNXBMFYSA-N
MW497.02 g/mol
LogP4.70
Rot. Bonds9

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

2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 94117926) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID94117926
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCSc1nn(CC(=O)N[C@@H](C)CCc2ccccc2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C24H25ClN6O2S/c1-15(8-9-16-6-4-3-5-7-16)27-19(32)14-31-21(26)20(24(29-31)34-2)23-28-22(30-33-23)17-10-12-18(25)13-11-17/h3-7,10-13,15H,8-9,14,26H2,1-2H3,(H,27,32)/t15-/m0/s1
InChIKeyIIXNPOGDFSZOHK-HNNXBMFYSA-N
XLogP4.70
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 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) is 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is CSc1nn(CC(=O)N[C@@H](C)CCc2ccccc2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is IIXNPOGDFSZOHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-15(8-9-16-6-4-3-5-7-16)27-19(32)14-31-21(26)20(24(29-31)34-2)23-28-22(30-33-23)17-10-12-18(25)13-11-17/h3-7,10-13,15H,8-9,14,26H2,1-2H3,(H,27,32)/t15-/m0/s1.
What are the key properties of 2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 497.02 g/mol, XLogP of 4.70, 9 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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 94117926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).