4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C23H24F3N3O2S — CID 3266046

IUPAC4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESO=C1OCC(Cc2ccccc2)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H24F3N3O2S/c24-23(25,26)19-8-4-5-9-20(19)27-21(32)28-12-10-17(11-13-28)29-18(15-31-22(29)30)14-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,27,32)
InChIKeyYPSOMTGBJGCIQD-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.93
Rot. Bonds4

About 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 3266046) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID3266046
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESO=C1OCC(Cc2ccccc2)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H24F3N3O2S/c24-23(25,26)19-8-4-5-9-20(19)27-21(32)28-12-10-17(11-13-28)29-18(15-31-22(29)30)14-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,27,32)
InChIKeyYPSOMTGBJGCIQD-UHFFFAOYSA-N
XLogP4.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 3266046) is 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is O=C1OCC(Cc2ccccc2)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is YPSOMTGBJGCIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c24-23(25,26)19-8-4-5-9-20(19)27-21(32)28-12-10-17(11-13-28)29-18(15-31-22(29)30)14-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,27,32).
What are the key properties of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 463.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3266046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).