3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C15H19N3O2 — CID 82626027

IUPAC3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1c(C)cc(-c2noc([C@@H]3CCCN3)n2)cc1C
InChIInChI=1S/C15H19N3O2/c1-9-7-11(8-10(2)13(9)19-3)14-17-15(20-18-14)12-5-4-6-16-12/h7-8,12,16H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyDYNIWNFNWPVEJO-LBPRGKRZSA-N
MW273.34 g/mol
LogP2.79
Rot. Bonds3

About 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 82626027) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID82626027
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1c(C)cc(-c2noc([C@@H]3CCCN3)n2)cc1C
InChIInChI=1S/C15H19N3O2/c1-9-7-11(8-10(2)13(9)19-3)14-17-15(20-18-14)12-5-4-6-16-12/h7-8,12,16H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyDYNIWNFNWPVEJO-LBPRGKRZSA-N
XLogP2.79
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136746254
2,6-dimethyl-4-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136854683
3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 97179482
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915212
3-(2-methoxy-3-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 82626024
3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
3-(3-fluoro-2-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 82624435
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 82626027) is 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is COc1c(C)cc(-c2noc([C@@H]3CCCN3)n2)cc1C.
What is the InChIKey of 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is DYNIWNFNWPVEJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-7-11(8-10(2)13(9)19-3)14-17-15(20-18-14)12-5-4-6-16-12/h7-8,12,16H,4-6H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 273.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 82626027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).