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

C15H19N3O — CID 62595921

IUPAC3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCc1cc(C)cc(Cc2noc(C3CCCN3)n2)c1
InChIInChI=1S/C15H19N3O/c1-10-6-11(2)8-12(7-10)9-14-17-15(19-18-14)13-4-3-5-16-13/h6-8,13,16H,3-5,9H2,1-2H3
InChIKeyOCWWZNMJBWGPCK-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.70
Rot. Bonds3

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

3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 62595921) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID62595921
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCc1cc(C)cc(Cc2noc(C3CCCN3)n2)c1
InChIInChI=1S/C15H19N3O/c1-10-6-11(2)8-12(7-10)9-14-17-15(19-18-14)13-4-3-5-16-13/h6-8,13,16H,3-5,9H2,1-2H3
InChIKeyOCWWZNMJBWGPCK-UHFFFAOYSA-N
XLogP2.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900529
3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 62594260
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
3-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 94605740
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 64561284
3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
3-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914913
3-[(3,5-difluorophenyl)methyl]-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107070886
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94552140

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 62595921) is 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is Cc1cc(C)cc(Cc2noc(C3CCCN3)n2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is OCWWZNMJBWGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-6-11(2)8-12(7-10)9-14-17-15(19-18-14)13-4-3-5-16-13/h6-8,13,16H,3-5,9H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 257.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 62595921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).