4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine

C14H16F3N3O2S — CID 91144224

IUPAC4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(C)c(C)o1
InChIInChI=1S/C14H16F3N3O2S/c1-8-9(2)22-13(19-8)20-23(4,21)10(3)11-5-6-12(18-7-11)14(15,16)17/h5-7H,1-4H3,(H,19,20,21)
InChIKeyHGMWMLMJXPSYCY-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.19
Rot. Bonds3

About 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine

4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (PubChem CID 91144224) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
PubChem CID91144224
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(C)c(C)o1
InChIInChI=1S/C14H16F3N3O2S/c1-8-9(2)22-13(19-8)20-23(4,21)10(3)11-5-6-12(18-7-11)14(15,16)17/h5-7H,1-4H3,(H,19,20,21)
InChIKeyHGMWMLMJXPSYCY-UHFFFAOYSA-N
XLogP3.19
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The IUPAC name of 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (CID 91144224) is 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(C)c(C)o1.
What is the InChIKey of 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The InChIKey is HGMWMLMJXPSYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-8-9(2)22-13(19-8)20-23(4,21)10(3)11-5-6-12(18-7-11)14(15,16)17/h5-7H,1-4H3,(H,19,20,21).
What are the key properties of 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine has a molecular weight of 347.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 91144224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).