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

C14H16F3N3O2S — CID 90762080

IUPAC4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
SMILESCCc1coc(NS(C)(=O)=C(C)c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C14H16F3N3O2S/c1-4-11-8-22-13(19-11)20-23(3,21)9(2)10-5-6-12(18-7-10)14(15,16)17/h5-8H,4H2,1-3H3,(H,19,20,21)
InChIKeyIPGZCMOPYJAHEB-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.13
Rot. Bonds4

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

4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (PubChem CID 90762080) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
PubChem CID90762080
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
SMILESCCc1coc(NS(C)(=O)=C(C)c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C14H16F3N3O2S/c1-4-11-8-22-13(19-11)20-23(3,21)9(2)10-5-6-12(18-7-10)14(15,16)17/h5-8H,4H2,1-3H3,(H,19,20,21)
InChIKeyIPGZCMOPYJAHEB-UHFFFAOYSA-N
XLogP3.13
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.13
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'}

Analyze 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine with MolForge

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Related Compounds

N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
CID 91480387
5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
CID 91616041
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
CID 91545992
4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91399401
ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
CID 91182630
4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91350432
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632
N-(4-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33174489
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
6-(trifluoromethyl)pyridine-3-carbohydrazide;dihydrochloride
CID 175168012
N-(1-aminobutan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 65193836
N-(5-acetyl-2-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 167658935

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The IUPAC name of 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (CID 90762080) is 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is CCc1coc(NS(C)(=O)=C(C)c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The InChIKey is IPGZCMOPYJAHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-4-11-8-22-13(19-11)20-23(3,21)9(2)10-5-6-12(18-7-10)14(15,16)17/h5-8H,4H2,1-3H3,(H,19,20,21).
What are the key properties of 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
4-ethyl-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 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 90762080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).