3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole

C23H25FN4O3S — CID 46516226

IUPAC3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)n2)cc1F
InChIInChI=1S/C23H25FN4O3S/c1-17-8-9-20(16-21(17)24)22-25-23(31-26-22)18(2)27-11-13-28(14-12-27)32(29,30)15-10-19-6-4-3-5-7-19/h3-10,15-16,18H,11-14H2,1-2H3/b15-10+
InChIKeyOZJNYASCCZPENO-XNTDXEJSSA-N
MW456.54 g/mol
LogP3.86
Rot. Bonds6

About 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 46516226) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID46516226
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)n2)cc1F
InChIInChI=1S/C23H25FN4O3S/c1-17-8-9-20(16-21(17)24)22-25-23(31-26-22)18(2)27-11-13-28(14-12-27)32(29,30)15-10-19-6-4-3-5-7-19/h3-10,15-16,18H,11-14H2,1-2H3/b15-10+
InChIKeyOZJNYASCCZPENO-XNTDXEJSSA-N
XLogP3.86
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Fluorobenzyl)methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
CID 23723829
1-(Diphenylmethyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
CID 1280376
N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 2243647
5-[(2,6-Dimethylpiperidin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2943663
1-Benzyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 2960135
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 2989398
N-cyclohexyl-4-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
CID 8087367
N-cyclohexyl-4-fluoro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
CID 16013455
N-Cyclohexyl-4-fluoro-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-YL]methyl}benzene-1-sulfonamide
CID 16013457
1-(3-Fluorobenzyl)-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 16190939
1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
CID 752361
1-Ethanesulfonyl-4-(3-p-tolyl-[1,2,4]oxadiazol-5-yl)-piperidine
CID 651029

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 46516226) is 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(C(C)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is OZJNYASCCZPENO-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-17-8-9-20(16-21(17)24)22-25-23(31-26-22)18(2)27-11-13-28(14-12-27)32(29,30)15-10-19-6-4-3-5-7-19/h3-10,15-16,18H,11-14H2,1-2H3/b15-10+.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 456.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46516226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).