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

C13H14FN3OS — CID 83201416

IUPAC4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCc1cc(F)ccc1-c1noc(C2CSCC2N)n1
InChIInChI=1S/C13H14FN3OS/c1-7-4-8(14)2-3-9(7)12-16-13(18-17-12)10-5-19-6-11(10)15/h2-4,10-11H,5-6,15H2,1H3
InChIKeyIUZVNUYQXFIZLH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.34
Rot. Bonds2

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

4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83201416) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83201416
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCc1cc(F)ccc1-c1noc(C2CSCC2N)n1
InChIInChI=1S/C13H14FN3OS/c1-7-4-8(14)2-3-9(7)12-16-13(18-17-12)10-5-19-6-11(10)15/h2-4,10-11H,5-6,15H2,1H3
InChIKeyIUZVNUYQXFIZLH-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-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201694
[2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 81273503
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 81282222
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 81273281
4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
CID 81273066
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
3-(4-fluoro-2-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 81273703
4-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83192280
3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102781093

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83201416) is 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is Cc1cc(F)ccc1-c1noc(C2CSCC2N)n1.
What is the InChIKey of 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is IUZVNUYQXFIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-7-4-8(14)2-3-9(7)12-16-13(18-17-12)10-5-19-6-11(10)15/h2-4,10-11H,5-6,15H2,1H3.
What are the key properties of 4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-(4-fluoro-2-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-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83201416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).