3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C23H24N6O2 — CID 53121404

IUPAC3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)cc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCC3)no2)c1
InChIInChI=1S/C23H24N6O2/c1-15-11-16(2)13-18(12-15)23-24-22(26-31-23)17-5-6-20-19(14-17)25-27-29(20)10-7-21(30)28-8-3-4-9-28/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyVMETVPVCCYGBGR-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.78
Rot. Bonds5

About 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53121404) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53121404
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)cc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCC3)no2)c1
InChIInChI=1S/C23H24N6O2/c1-15-11-16(2)13-18(12-15)23-24-22(26-31-23)17-5-6-20-19(14-17)25-27-29(20)10-7-21(30)28-8-3-4-9-28/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyVMETVPVCCYGBGR-UHFFFAOYSA-N
XLogP3.78
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121516
1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 53121445
3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53121468
1-(4-methylphenyl)-4-[3-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 53121393
1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 71843352
3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121512
3-[5-[5-[2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 71843361
3-[5-[5-[2-(furan-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843364
3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031712
3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031784
3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 53095322
3-[5-[5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843375

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 53121404) is 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(C)cc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCC3)no2)c1.
What is the InChIKey of 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VMETVPVCCYGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15-11-16(2)13-18(12-15)23-24-22(26-31-23)17-5-6-20-19(14-17)25-27-29(20)10-7-21(30)28-8-3-4-9-28/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 416.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53121404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).