1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone

C15H14F2N2O2S — CID 29151035

IUPAC1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C15H14F2N2O2S/c1-22-8-14(20)19-5-4-13-10(7-19)15(18-21-13)9-2-3-11(16)12(17)6-9/h2-3,6H,4-5,7-8H2,1H3
InChIKeyCHVAWFPVTMHOKK-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone

1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone (PubChem CID 29151035) has the molecular formula C15H14F2N2O2S and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone
PubChem CID29151035
Molecular FormulaC15H14F2N2O2S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C15H14F2N2O2S/c1-22-8-14(20)19-5-4-13-10(7-19)15(18-21-13)9-2-3-11(16)12(17)6-9/h2-3,6H,4-5,7-8H2,1H3
InChIKeyCHVAWFPVTMHOKK-UHFFFAOYSA-N
XLogP2.87
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxypropan-1-one
CID 95227255
[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 42364581
3-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
CID 56752367
(2S)-1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-imidazol-1-ylpropan-1-one
CID 95217799
[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 56750334
[5-[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]furan-2-yl]methanol
CID 25296785
3-(3,4-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 30853187
3-hydroxy-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 56749090
3-(3,4-difluorophenyl)-5-(6-methylpyridazin-3-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56742204
3-(3,4-difluorophenyl)-5-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 95226663
3-(3,4-difluorophenyl)-5-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 95226664
2-amino-1-[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropan-1-one
CID 56758823

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone (CID 29151035) is 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone?
The InChIKey is CHVAWFPVTMHOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2S/c1-22-8-14(20)19-5-4-13-10(7-19)15(18-21-13)9-2-3-11(16)12(17)6-9/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone?
1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone has a molecular weight of 324.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 29151035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).