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

C22H22F2N4O4S — CID 25497115

IUPAC1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)n2)cc1
InChIInChI=1S/C22H22F2N4O4S/c1-15-2-4-16(5-3-15)22-25-20(32-26-22)8-9-21(29)27-10-12-28(13-11-27)33(30,31)19-14-17(23)6-7-18(19)24/h2-7,14H,8-13H2,1H3
InChIKeySEVGZXAHJBXRNM-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.79
Rot. Bonds6

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

1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 25497115) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID25497115
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)n2)cc1
InChIInChI=1S/C22H22F2N4O4S/c1-15-2-4-16(5-3-15)22-25-20(32-26-22)8-9-21(29)27-10-12-28(13-11-27)33(30,31)19-14-17(23)6-7-18(19)24/h2-7,14H,8-13H2,1H3
InChIKeySEVGZXAHJBXRNM-UHFFFAOYSA-N
XLogP2.79
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16616569
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46413408
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 5174175
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
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821710
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623124
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55607255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 25497115) is 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)n2)cc1.
What is the InChIKey of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is SEVGZXAHJBXRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-15-2-4-16(5-3-15)22-25-20(32-26-22)8-9-21(29)27-10-12-28(13-11-27)33(30,31)19-14-17(23)6-7-18(19)24/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 476.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 25497115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).