3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

C15H19N3O — CID 102780864

IUPAC3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cccc(Cc2noc(C3NCCC3C)n2)c1
InChIInChI=1S/C15H19N3O/c1-10-4-3-5-12(8-10)9-13-17-15(19-18-13)14-11(2)6-7-16-14/h3-5,8,11,14,16H,6-7,9H2,1-2H3
InChIKeyWLWXDJKWQOTKPG-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.64
Rot. Bonds3

About 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 102780864) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID102780864
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cccc(Cc2noc(C3NCCC3C)n2)c1
InChIInChI=1S/C15H19N3O/c1-10-4-3-5-12(8-10)9-13-17-15(19-18-13)14-11(2)6-7-16-14/h3-5,8,11,14,16H,6-7,9H2,1-2H3
InChIKeyWLWXDJKWQOTKPG-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780837
3-[(3-methoxyphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780842
4-[[5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 102780766
3-(3-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780773
3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350679
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-[(3-methylphenyl)methyl]-1,2,4-oxadiazole
CID 103467005
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893889
3-[(3,5-difluorophenyl)methyl]-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107070886
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474101
3-benzyl-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743251

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 102780864) is 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is Cc1cccc(Cc2noc(C3NCCC3C)n2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is WLWXDJKWQOTKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-4-3-5-12(8-10)9-13-17-15(19-18-13)14-11(2)6-7-16-14/h3-5,8,11,14,16H,6-7,9H2,1-2H3.
What are the key properties of 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 257.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102780864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).