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

C23H25F2N3O3S — CID 46096590

IUPAC5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)c(F)c4)no3)CC2)cc1
InChIInChI=1S/C23H25F2N3O3S/c1-2-3-4-16-5-8-19(9-6-16)32(29,30)28-13-11-17(12-14-28)23-26-22(27-31-23)18-7-10-20(24)21(25)15-18/h5-10,15,17H,2-4,11-14H2,1H3
InChIKeyKUKHIDOSCZSTFV-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.93
Rot. Bonds7

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

5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 46096590) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
PubChem CID46096590
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)c(F)c4)no3)CC2)cc1
InChIInChI=1S/C23H25F2N3O3S/c1-2-3-4-16-5-8-19(9-6-16)32(29,30)28-13-11-17(12-14-28)23-26-22(27-31-23)18-7-10-20(24)21(25)15-18/h5-10,15,17H,2-4,11-14H2,1H3
InChIKeyKUKHIDOSCZSTFV-UHFFFAOYSA-N
XLogP4.93
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 42585120
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 53138346
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 171692030

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole (CID 46096590) is 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole is CCCCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)c(F)c4)no3)CC2)cc1.
What is the InChIKey of 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is KUKHIDOSCZSTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-2-3-4-16-5-8-19(9-6-16)32(29,30)28-13-11-17(12-14-28)23-26-22(27-31-23)18-7-10-20(24)21(25)15-18/h5-10,15,17H,2-4,11-14H2,1H3.
What are the key properties of 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 461.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46096590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).