4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C13H14FN3OS — CID 83201694

IUPAC4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCc1ccc(-c2noc(C3CSCC3N)n2)cc1F
InChIInChI=1S/C13H14FN3OS/c1-7-2-3-8(4-10(7)14)12-16-13(18-17-12)9-5-19-6-11(9)15/h2-4,9,11H,5-6,15H2,1H3
InChIKeyRBZNWYACGQLXSD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.34
Rot. Bonds2

About 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83201694) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83201694
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCc1ccc(-c2noc(C3CSCC3N)n2)cc1F
InChIInChI=1S/C13H14FN3OS/c1-7-2-3-8(4-10(7)14)12-16-13(18-17-12)9-5-19-6-11(9)15/h2-4,9,11H,5-6,15H2,1H3
InChIKeyRBZNWYACGQLXSD-UHFFFAOYSA-N
XLogP2.34
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201416
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054
4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200979
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191973
4-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200894
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201040
5-(1-cyclopropylpyrrolidin-2-yl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 166210121
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
3-(3-fluoro-4-methylphenyl)-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120837142
1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799029
5-(5-azaspiro[2.4]heptan-2-yl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 120837141

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83201694) is 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is Cc1ccc(-c2noc(C3CSCC3N)n2)cc1F.
What is the InChIKey of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is RBZNWYACGQLXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-7-2-3-8(4-10(7)14)12-16-13(18-17-12)9-5-19-6-11(9)15/h2-4,9,11H,5-6,15H2,1H3.
What are the key properties of 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 279.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83201694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).