1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C16H17ClFN3OS — CID 120866174

IUPAC1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(-c3ccc(F)cc3)s2)n1.Cl
InChIInChI=1S/C16H16FN3OS.ClH/c1-10(18-2)9-15-19-16(21-20-15)14-8-7-13(22-14)11-3-5-12(17)6-4-11;/h3-8,10,18H,9H2,1-2H3;1H
InChIKeyBMUPERIGEHDZDO-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.18
Rot. Bonds5

About 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866174) has the molecular formula C16H17ClFN3OS and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866174
Molecular FormulaC16H17ClFN3OS
Molecular Weight353.85 g/mol
Exact Mass353.08
IUPAC Name1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(-c3ccc(F)cc3)s2)n1.Cl
InChIInChI=1S/C16H16FN3OS.ClH/c1-10(18-2)9-15-19-16(21-20-15)14-8-7-13(22-14)11-3-5-12(17)6-4-11;/h3-8,10,18H,9H2,1-2H3;1H
InChIKeyBMUPERIGEHDZDO-UHFFFAOYSA-N
XLogP4.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
1-[5-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865361
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866605
1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867125
1-[5-[2-(4-fluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 167754083
1-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867444
1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867640
1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866023
1-[5-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867019
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866174) is 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2ccc(-c3ccc(F)cc3)s2)n1.Cl.
What is the InChIKey of 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is BMUPERIGEHDZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS.ClH/c1-10(18-2)9-15-19-16(21-20-15)14-8-7-13(22-14)11-3-5-12(17)6-4-11;/h3-8,10,18H,9H2,1-2H3;1H.
What are the key properties of 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).