1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane

C19H19F2N3O2S — CID 88940914

IUPAC1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane
SMILESCC(c1ccc(C(C)(F)F)nc1)S(C)(=O)=Nc1nc(-c2ccccc2)co1
InChIInChI=1S/C19H19F2N3O2S/c1-13(15-9-10-17(22-11-15)19(2,20)21)27(3,25)24-18-23-16(12-26-18)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyPNPMARJLAIPAFL-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.34
Rot. Bonds5

About 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane

1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane (PubChem CID 88940914) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane
PubChem CID88940914
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane
SMILESCC(c1ccc(C(C)(F)F)nc1)S(C)(=O)=Nc1nc(-c2ccccc2)co1
InChIInChI=1S/C19H19F2N3O2S/c1-13(15-9-10-17(22-11-15)19(2,20)21)27(3,25)24-18-23-16(12-26-18)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyPNPMARJLAIPAFL-UHFFFAOYSA-N
XLogP5.34
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane (CID 88940914) is 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane is CC(c1ccc(C(C)(F)F)nc1)S(C)(=O)=Nc1nc(-c2ccccc2)co1.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane?
The InChIKey is PNPMARJLAIPAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-13(15-9-10-17(22-11-15)19(2,20)21)27(3,25)24-18-23-16(12-26-18)14-7-5-4-6-8-14/h4-13H,1-3H3.
What are the key properties of 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane?
1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane has a molecular weight of 391.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-λ6-sulfane is sourced from PubChem (CID 88940914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).