3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C14H17ClFN3OS — CID 119948241

IUPAC3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(-c2noc(CC3CSCCN3)n2)ccc1F.Cl
InChIInChI=1S/C14H16FN3OS.ClH/c1-9-6-10(2-3-12(9)15)14-17-13(19-18-14)7-11-8-20-5-4-16-11;/h2-3,6,11,16H,4-5,7-8H2,1H3;1H
InChIKeyFXBBSJJPZCTIAK-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.85
Rot. Bonds3

About 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119948241) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119948241
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(-c2noc(CC3CSCCN3)n2)ccc1F.Cl
InChIInChI=1S/C14H16FN3OS.ClH/c1-9-6-10(2-3-12(9)15)14-17-13(19-18-14)7-11-8-20-5-4-16-11;/h2-3,6,11,16H,4-5,7-8H2,1H3;1H
InChIKeyFXBBSJJPZCTIAK-UHFFFAOYSA-N
XLogP2.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 66445248
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445246
3-(2-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66444466
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-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
3-(4-methyl-3-pyridinyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 114877020
3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 136549348
3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 82800313
3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 119948241) is 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is Cc1cc(-c2noc(CC3CSCCN3)n2)ccc1F.Cl.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is FXBBSJJPZCTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS.ClH/c1-9-6-10(2-3-12(9)15)14-17-13(19-18-14)7-11-8-20-5-4-16-11;/h2-3,6,11,16H,4-5,7-8H2,1H3;1H.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 329.83 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119948241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).