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

C24H29N3O3S — CID 3920462

IUPAC5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)n2)c1
InChIInChI=1S/C24H29N3O3S/c1-17-6-5-7-19(16-17)22-25-23(30-26-22)18-12-14-27(15-13-18)31(28,29)21-10-8-20(9-11-21)24(2,3)4/h5-11,16,18H,12-15H2,1-4H3
InChIKeyBFPQJAUDAVNZKU-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.91
Rot. Bonds4

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

5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 3920462) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID3920462
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)n2)c1
InChIInChI=1S/C24H29N3O3S/c1-17-6-5-7-19(16-17)22-25-23(30-26-22)18-12-14-27(15-13-18)31(28,29)21-10-8-20(9-11-21)24(2,3)4/h5-11,16,18H,12-15H2,1-4H3
InChIKeyBFPQJAUDAVNZKU-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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Related Compounds

3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272
5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 53138346
5-[(3S)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 1454479
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99964220
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
5-(3-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075322
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46096587
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 3920462) is 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)n2)c1.
What is the InChIKey of 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is BFPQJAUDAVNZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17-6-5-7-19(16-17)22-25-23(30-26-22)18-12-14-27(15-13-18)31(28,29)21-10-8-20(9-11-21)24(2,3)4/h5-11,16,18H,12-15H2,1-4H3.
What are the key properties of 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-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 5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3920462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).