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5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C25H23FN4O3S — CID 50841991

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccccc3S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C25H23FN4O3S/c1-18-6-8-19(9-7-18)24-27-25(33-28-24)22-4-2-3-5-23(22)34(31,32)30-16-14-29(15-17-30)21-12-10-20(26)11-13-21/h2-13H,14-17H2,1H3
InChIKeyXJMZXYHWHAQPSI-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.36
Rot. Bonds5

About 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 50841991) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID50841991
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccccc3S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C25H23FN4O3S/c1-18-6-8-19(9-7-18)24-27-25(33-28-24)22-4-2-3-5-23(22)34(31,32)30-16-14-29(15-17-30)21-12-10-20(26)11-13-21/h2-13H,14-17H2,1H3
InChIKeyXJMZXYHWHAQPSI-UHFFFAOYSA-N
XLogP4.36
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 50841991) is 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3ccccc3S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is XJMZXYHWHAQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-18-6-8-19(9-7-18)24-27-25(33-28-24)22-4-2-3-5-23(22)34(31,32)30-16-14-29(15-17-30)21-12-10-20(26)11-13-21/h2-13H,14-17H2,1H3.
What are the key properties of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 478.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50841991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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