3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole

C24H29N3O3S — CID 3545035

IUPAC3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)no2)cc1
InChIInChI=1S/C24H29N3O3S/c1-17-5-7-19(8-6-17)23-25-22(26-30-23)18-13-15-27(16-14-18)31(28,29)21-11-9-20(10-12-21)24(2,3)4/h5-12,18H,13-16H2,1-4H3
InChIKeyJMLBHVOAZBTYFV-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.91
Rot. Bonds4

About 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole

3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 3545035) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID3545035
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)no2)cc1
InChIInChI=1S/C24H29N3O3S/c1-17-5-7-19(8-6-17)23-25-22(26-30-23)18-13-15-27(16-14-18)31(28,29)21-11-9-20(10-12-21)24(2,3)4/h5-12,18H,13-16H2,1-4H3
InChIKeyJMLBHVOAZBTYFV-UHFFFAOYSA-N
XLogP4.91
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 3545035) is 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)no2)cc1.
What is the InChIKey of 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is JMLBHVOAZBTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17-5-7-19(8-6-17)23-25-22(26-30-23)18-13-15-27(16-14-18)31(28,29)21-11-9-20(10-12-21)24(2,3)4/h5-12,18H,13-16H2,1-4H3.
What are the key properties of 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 439.58 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3545035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).