5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

C13H15FN2O2S — CID 95761662

IUPAC5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(CS[C@@H](C)c2nc(C)no2)cc1F
InChIInChI=1S/C13H15FN2O2S/c1-8(13-15-9(2)16-18-13)19-7-10-4-5-12(17-3)11(14)6-10/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyGQNCEOAVRXBDTI-QMMMGPOBSA-N
MW282.34 g/mol
LogP3.52
Rot. Bonds5

About 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 95761662) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID95761662
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(CS[C@@H](C)c2nc(C)no2)cc1F
InChIInChI=1S/C13H15FN2O2S/c1-8(13-15-9(2)16-18-13)19-7-10-4-5-12(17-3)11(14)6-10/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyGQNCEOAVRXBDTI-QMMMGPOBSA-N
XLogP3.52
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 60540937
3-methoxy-4-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]benzonitrile
CID 97331065
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 84592348
5-[1-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 60541049
5-(1-ethylsulfanylethyl)-3-methyl-1,2,4-oxadiazole
CID 130652596
4-(ethylsulfanylmethyl)-2-fluoro-1-methoxybenzene
CID 78851396
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 46418975
5-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128971167
5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 97228289
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
N-[[3-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 107688929
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
CID 78851363

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 95761662) is 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is COc1ccc(CS[C@@H](C)c2nc(C)no2)cc1F.
What is the InChIKey of 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GQNCEOAVRXBDTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-8(13-15-9(2)16-18-13)19-7-10-4-5-12(17-3)11(14)6-10/h4-6,8H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 282.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 95761662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).