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

C13H14F3N3O2S — CID 91607966

IUPAC4-methyl-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)co1
InChIInChI=1S/C13H14F3N3O2S/c1-8-7-21-12(18-8)19-22(3,20)9(2)10-4-5-11(17-6-10)13(14,15)16/h4-7H,1-3H3,(H,18,19,20)
InChIKeyPQNGASWRLQQWTN-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.88
Rot. Bonds3

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

4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (PubChem CID 91607966) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
PubChem CID91607966
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-methyl-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)co1
InChIInChI=1S/C13H14F3N3O2S/c1-8-7-21-12(18-8)19-22(3,20)9(2)10-4-5-11(17-6-10)13(14,15)16/h4-7H,1-3H3,(H,18,19,20)
InChIKeyPQNGASWRLQQWTN-UHFFFAOYSA-N
XLogP2.88
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.88
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-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine with MolForge

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Related Compounds

(4-Ethyl-1,3-oxazol-2-yl)imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554328
(4,5-Dimethyl-1,3-oxazol-2-yl)imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554369
Methyl-[(4-methyl-1,3-oxazol-2-yl)imino]-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554372
Methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554374
(4-Ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 87142039
1-[6-(1,1-Difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-lambda6-sulfane
CID 88940914
[4-(4-Bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 89203662
4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 90762080
2-[Amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole
CID 91066516
4,5-dimethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 91144224
4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 91247943
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
CID 91480387

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The IUPAC name of 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (CID 91607966) is 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4-methyl-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)co1.
What is the InChIKey of 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The InChIKey is PQNGASWRLQQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-8-7-21-12(18-8)19-22(3,20)9(2)10-4-5-11(17-6-10)13(14,15)16/h4-7H,1-3H3,(H,18,19,20).
What are the key properties of 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine has a molecular weight of 333.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 91607966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).