1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C17H17FN4O2S — CID 20930175

IUPAC1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(CSc2nc(C)cc(C)n2)OC1c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-10-8-11(2)20-17(19-10)25-9-15-21-22(12(3)23)16(24-15)13-4-6-14(18)7-5-13/h4-8,16H,9H2,1-3H3
InChIKeyBQKLYIAFJFICRQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.22
Rot. Bonds4

About 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 20930175) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID20930175
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(CSc2nc(C)cc(C)n2)OC1c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-10-8-11(2)20-17(19-10)25-9-15-21-22(12(3)23)16(24-15)13-4-6-14(18)7-5-13/h4-8,16H,9H2,1-3H3
InChIKeyBQKLYIAFJFICRQ-UHFFFAOYSA-N
XLogP3.22
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 20930175) is 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(CSc2nc(C)cc(C)n2)OC1c1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is BQKLYIAFJFICRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-10-8-11(2)20-17(19-10)25-9-15-21-22(12(3)23)16(24-15)13-4-6-14(18)7-5-13/h4-8,16H,9H2,1-3H3.
What are the key properties of 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 360.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 20930175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).