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

C18H16F3N3O2S — CID 91480387

IUPACN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccccc2)co1
InChIInChI=1S/C18H16F3N3O2S/c1-12(14-8-9-16(22-10-14)18(19,20)21)27(2,25)24-17-23-15(11-26-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,24,25)
InChIKeyFUBWJKAPJZWNNK-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.24
Rot. Bonds4

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

N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine (PubChem CID 91480387) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
PubChem CID91480387
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC NameN-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccccc2)co1
InChIInChI=1S/C18H16F3N3O2S/c1-12(14-8-9-16(22-10-14)18(19,20)21)27(2,25)24-17-23-15(11-26-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,24,25)
InChIKeyFUBWJKAPJZWNNK-UHFFFAOYSA-N
XLogP4.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.24
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 N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine?
The IUPAC name of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine (CID 91480387) is N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine.
What is the SMILES notation for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine?
The canonical SMILES for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccccc2)co1.
What is the InChIKey of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine?
The InChIKey is FUBWJKAPJZWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-12(14-8-9-16(22-10-14)18(19,20)21)27(2,25)24-17-23-15(11-26-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine?
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine has a molecular weight of 395.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine is sourced from PubChem (CID 91480387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).