5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C19H25F3N4O3S — CID 86936879

IUPAC5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCS(=O)(=O)N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C19H25F3N4O3S/c1-2-3-4-13-30(27,28)26-11-9-25(10-12-26)14-17-23-18(24-29-17)15-5-7-16(8-6-15)19(20,21)22/h5-8H,2-4,9-14H2,1H3
InChIKeyGZXFPDSQMNHTCH-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.39
Rot. Bonds8

About 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 86936879) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID86936879
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCS(=O)(=O)N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C19H25F3N4O3S/c1-2-3-4-13-30(27,28)26-11-9-25(10-12-26)14-17-23-18(24-29-17)15-5-7-16(8-6-15)19(20,21)22/h5-8H,2-4,9-14H2,1H3
InChIKeyGZXFPDSQMNHTCH-UHFFFAOYSA-N
XLogP3.39
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 47089231
2-methyl-N-[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]propanamide
CID 55739060
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32655601
5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 96530205
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
N,N-diethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-sulfonamide
CID 29473914
5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 155948405
5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 24680085
5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile
CID 56586934

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 86936879) is 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCCCCS(=O)(=O)N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1.
What is the InChIKey of 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GZXFPDSQMNHTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3S/c1-2-3-4-13-30(27,28)26-11-9-25(10-12-26)14-17-23-18(24-29-17)15-5-7-16(8-6-15)19(20,21)22/h5-8H,2-4,9-14H2,1H3.
What are the key properties of 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 446.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86936879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).