4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C19H24F3N3O2S — CID 3675449

IUPAC4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCC1(C)COC(=O)N(C2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C19H24F3N3O2S/c1-18(2)11-25(17(26)27-12-18)13-7-9-24(10-8-13)16(28)23-15-6-4-3-5-14(15)19(20,21)22/h3-6,13H,7-12H2,1-2H3,(H,23,28)
InChIKeyHHLQCDYLJDIDIC-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.34
Rot. Bonds2

About 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 3675449) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID3675449
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Name4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCC1(C)COC(=O)N(C2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C19H24F3N3O2S/c1-18(2)11-25(17(26)27-12-18)13-7-9-24(10-8-13)16(28)23-15-6-4-3-5-14(15)19(20,21)22/h3-6,13H,7-12H2,1-2H3,(H,23,28)
InChIKeyHHLQCDYLJDIDIC-UHFFFAOYSA-N
XLogP4.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 3486012
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
4-(triazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121165130
1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 53029131
4-thiomorpholin-4-yl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72886540
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
(3R)-3-hydroxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78931972
3-hydroxy-4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 103896300
4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide
CID 134115904
4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 4990953
3-(4-cyclopropyltriazol-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 121190728

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 3675449) is 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is CC1(C)COC(=O)N(C2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is HHLQCDYLJDIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c1-18(2)11-25(17(26)27-12-18)13-7-9-24(10-8-13)16(28)23-15-6-4-3-5-14(15)19(20,21)22/h3-6,13H,7-12H2,1-2H3,(H,23,28).
What are the key properties of 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 415.48 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3675449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).