1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone

C16H19FN4O2S — CID 120958485

IUPAC1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2nc(C3CNCCN3C)no2)cc1F
InChIInChI=1S/C16H19FN4O2S/c1-10(22)12-4-3-11(7-13(12)17)24-9-15-19-16(20-23-15)14-8-18-5-6-21(14)2/h3-4,7,14,18H,5-6,8-9H2,1-2H3
InChIKeyQNUJSDNNJNYBKK-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone

1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone (PubChem CID 120958485) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
PubChem CID120958485
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2nc(C3CNCCN3C)no2)cc1F
InChIInChI=1S/C16H19FN4O2S/c1-10(22)12-4-3-11(7-13(12)17)24-9-15-19-16(20-23-15)14-8-18-5-6-21(14)2/h3-4,7,14,18H,5-6,8-9H2,1-2H3
InChIKeyQNUJSDNNJNYBKK-UHFFFAOYSA-N
XLogP2.28
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone with MolForge

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Related Compounds

5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961186
1-[3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 120958379
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491
2-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-morpholin-4-ylethanone;hydrochloride
CID 120961278
5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
N-[1-(4-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 120957436
1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120961286
1-[1-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
CID 120957372
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone (CID 120958485) is 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone is CC(=O)c1ccc(SCc2nc(C3CNCCN3C)no2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
The InChIKey is QNUJSDNNJNYBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-10(22)12-4-3-11(7-13(12)17)24-9-15-19-16(20-23-15)14-8-18-5-6-21(14)2/h3-4,7,14,18H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 120958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).