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

C24H29N3O4S — CID 1456170

IUPAC5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)19-9-13-21(14-10-19)32(28,29)27-15-5-6-18(16-27)23-25-22(26-31-23)17-7-11-20(30-4)12-8-17/h7-14,18H,5-6,15-16H2,1-4H3/t18-/m1/s1
InChIKeyVCJAGLBRSYTDMA-GOSISDBHSA-N
MW455.58 g/mol
LogP4.61
Rot. Bonds5

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

5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1456170) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID1456170
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)19-9-13-21(14-10-19)32(28,29)27-15-5-6-18(16-27)23-25-22(26-31-23)17-7-11-20(30-4)12-8-17/h7-14,18H,5-6,15-16H2,1-4H3/t18-/m1/s1
InChIKeyVCJAGLBRSYTDMA-GOSISDBHSA-N
XLogP4.61
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
5-[(3S)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 1454479
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 27443705
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-methoxyphenyl)-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456310
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 51613784
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 1456170) is 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)n2)cc1.
What is the InChIKey of 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VCJAGLBRSYTDMA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,3)19-9-13-21(14-10-19)32(28,29)27-15-5-6-18(16-27)23-25-22(26-31-23)17-7-11-20(30-4)12-8-17/h7-14,18H,5-6,15-16H2,1-4H3/t18-/m1/s1.
What are the key properties of 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 455.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1456170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).