3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C23H25FN4O4S — CID 16616569

IUPAC3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C23H25FN4O4S/c1-2-17-7-9-18(10-8-17)23-25-21(32-26-23)11-12-22(29)27-13-15-28(16-14-27)33(30,31)20-6-4-3-5-19(20)24/h3-10H,2,11-16H2,1H3
InChIKeySGFOAEPYYJBWMU-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.90
Rot. Bonds7

About 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 16616569) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID16616569
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C23H25FN4O4S/c1-2-17-7-9-18(10-8-17)23-25-21(32-26-23)11-12-22(29)27-13-15-28(16-14-27)33(30,31)20-6-4-3-5-19(20)24/h3-10H,2,11-16H2,1H3
InChIKeySGFOAEPYYJBWMU-UHFFFAOYSA-N
XLogP2.90
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 25497115
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 26870722
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 9429456
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100759851
N,N-diethyl-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazine-1-sulfonamide
CID 30341389
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55622728
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38910307
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9162744
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 16616569) is 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CCc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is SGFOAEPYYJBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-2-17-7-9-18(10-8-17)23-25-21(32-26-23)11-12-22(29)27-13-15-28(16-14-27)33(30,31)20-6-4-3-5-19(20)24/h3-10H,2,11-16H2,1H3.
What are the key properties of 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 472.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 16616569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).