2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol

C13H14FN3O2S — CID 136810123

IUPAC2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESOc1ccc(-c2noc(CC3CSCCN3)n2)cc1F
InChIInChI=1S/C13H14FN3O2S/c14-10-5-8(1-2-11(10)18)13-16-12(19-17-13)6-9-7-20-4-3-15-9/h1-2,5,9,15,18H,3-4,6-7H2
InChIKeyCMRBHZQHUYXEGB-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.83
Rot. Bonds3

About 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol

2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 136810123) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID136810123
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESOc1ccc(-c2noc(CC3CSCCN3)n2)cc1F
InChIInChI=1S/C13H14FN3O2S/c14-10-5-8(1-2-11(10)18)13-16-12(19-17-13)6-9-7-20-4-3-15-9/h1-2,5,9,15,18H,3-4,6-7H2
InChIKeyCMRBHZQHUYXEGB-UHFFFAOYSA-N
XLogP1.83
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 66445248
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
3-(2-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66444466
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445246
3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66426200
3-pyridin-3-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119947955
3-(4-methyl-3-pyridinyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 114877020
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
4-[5-[2-(cyclopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810030
3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 82800313
4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810164
2-fluoro-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136810089

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol (CID 136810123) is 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol is Oc1ccc(-c2noc(CC3CSCCN3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is CMRBHZQHUYXEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-10-5-8(1-2-11(10)18)13-16-12(19-17-13)6-9-7-20-4-3-15-9/h1-2,5,9,15,18H,3-4,6-7H2.
What are the key properties of 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol?
2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 295.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 136810123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).