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

C15H15ClF3N3OS — CID 46799330

IUPAC5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)C1CCCN(Cn2nc(-c3ccccc3Cl)oc2=S)C1
InChIInChI=1S/C15H15ClF3N3OS/c16-12-6-2-1-5-11(12)13-20-22(14(24)23-13)9-21-7-3-4-10(8-21)15(17,18)19/h1-2,5-6,10H,3-4,7-9H2
InChIKeyUGJHRKDCCGGLOZ-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.76
Rot. Bonds3

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

5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 46799330) has the molecular formula C15H15ClF3N3OS and a molecular weight of 377.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID46799330
Molecular FormulaC15H15ClF3N3OS
Molecular Weight377.82 g/mol
Exact Mass377.06
IUPAC Name5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)C1CCCN(Cn2nc(-c3ccccc3Cl)oc2=S)C1
InChIInChI=1S/C15H15ClF3N3OS/c16-12-6-2-1-5-11(12)13-20-22(14(24)23-13)9-21-7-3-4-10(8-21)15(17,18)19/h1-2,5-6,10H,3-4,7-9H2
InChIKeyUGJHRKDCCGGLOZ-UHFFFAOYSA-N
XLogP4.76
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 46799330) is 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is FC(F)(F)C1CCCN(Cn2nc(-c3ccccc3Cl)oc2=S)C1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is UGJHRKDCCGGLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3OS/c16-12-6-2-1-5-11(12)13-20-22(14(24)23-13)9-21-7-3-4-10(8-21)15(17,18)19/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 377.82 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46799330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).