3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C21H19F3N4OS — CID 155950241

IUPAC3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(C#CCN2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)17-7-5-16(6-8-17)3-1-9-27-10-12-28(13-11-27)15-19-25-20(26-29-19)18-4-2-14-30-18/h2,4-8,14H,9-13,15H2
InChIKeyHZNJJMJYKPKBQQ-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.99
Rot. Bonds4

About 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 155950241) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID155950241
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(C#CCN2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)17-7-5-16(6-8-17)3-1-9-27-10-12-28(13-11-27)15-19-25-20(26-29-19)18-4-2-14-30-18/h2,4-8,14H,9-13,15H2
InChIKeyHZNJJMJYKPKBQQ-UHFFFAOYSA-N
XLogP3.99
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-5-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 43048660
[3-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752607
2-(4-tert-butylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 26084009
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 43162484
5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120847602
5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 25377720
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
4-tert-butyl-N-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]benzamide
CID 24590870

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 155950241) is 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(C#CCN2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1.
What is the InChIKey of 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is HZNJJMJYKPKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c22-21(23,24)17-7-5-16(6-8-17)3-1-9-27-10-12-28(13-11-27)15-19-25-20(26-29-19)18-4-2-14-30-18/h2,4-8,14H,9-13,15H2.
What are the key properties of 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 432.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155950241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).