5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C23H20F3N5OS — CID 46799336

IUPAC5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)C1CCCN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C1
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)15-6-5-11-30(13-15)14-31-22(33)32-21(29-31)17-12-20(19-9-3-4-10-27-19)28-18-8-2-1-7-16(17)18/h1-4,7-10,12,15H,5-6,11,13-14H2
InChIKeyGJQFKENCWQVQRH-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.71
Rot. Bonds4

About 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 46799336) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID46799336
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)C1CCCN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C1
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)15-6-5-11-30(13-15)14-31-22(33)32-21(29-31)17-12-20(19-9-3-4-10-27-19)28-18-8-2-1-7-16(17)18/h1-4,7-10,12,15H,5-6,11,13-14H2
InChIKeyGJQFKENCWQVQRH-UHFFFAOYSA-N
XLogP5.71
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 46799336) is 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is FC(F)(F)C1CCCN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C1.
What is the InChIKey of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is GJQFKENCWQVQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c24-23(25,26)15-6-5-11-30(13-15)14-31-22(33)32-21(29-31)17-12-20(19-9-3-4-10-27-19)28-18-8-2-1-7-16(17)18/h1-4,7-10,12,15H,5-6,11,13-14H2.
What are the key properties of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 471.51 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-2-ylquinolin-4-yl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46799336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).