3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C22H27N5OS — CID 95919484

IUPAC3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3nccnc3N3CCCCC3)n2)cc1
InChIInChI=1S/C22H27N5OS/c1-22(2,3)17-9-7-16(8-10-17)19-25-18(28-26-19)15-29-21-20(23-11-12-24-21)27-13-5-4-6-14-27/h7-12H,4-6,13-15H2,1-3H3
InChIKeyZZHIHYVSMIRUOT-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.11
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 95919484) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID95919484
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3nccnc3N3CCCCC3)n2)cc1
InChIInChI=1S/C22H27N5OS/c1-22(2,3)17-9-7-16(8-10-17)19-25-18(28-26-19)15-29-21-20(23-11-12-24-21)27-13-5-4-6-14-27/h7-12H,4-6,13-15H2,1-3H3
InChIKeyZZHIHYVSMIRUOT-UHFFFAOYSA-N
XLogP5.11
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-methylsulfanylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919482
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918161
3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922855
3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918191
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrazin-2-amine
CID 106678763
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
CID 8003334

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 95919484) is 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2noc(CSc3nccnc3N3CCCCC3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ZZHIHYVSMIRUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-22(2,3)17-9-7-16(8-10-17)19-25-18(28-26-19)15-29-21-20(23-11-12-24-21)27-13-5-4-6-14-27/h7-12H,4-6,13-15H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 409.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95919484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).