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

C22H22N6O3 — CID 53121516

IUPAC3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCc1cccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)c1
InChIInChI=1S/C22H22N6O3/c1-15-3-2-4-17(13-15)22-23-21(25-31-22)16-5-6-19-18(14-16)24-26-28(19)8-7-20(29)27-9-11-30-12-10-27/h2-6,13-14H,7-12H2,1H3
InChIKeyBWRSETPPVNGRGT-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.71
Rot. Bonds5

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

3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 53121516) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID53121516
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCc1cccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)c1
InChIInChI=1S/C22H22N6O3/c1-15-3-2-4-17(13-15)22-23-21(25-31-22)16-5-6-19-18(14-16)24-26-28(19)8-7-20(29)27-9-11-30-12-10-27/h2-6,13-14H,7-12H2,1H3
InChIKeyBWRSETPPVNGRGT-UHFFFAOYSA-N
XLogP2.71
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53121404
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
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-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
2-[3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-morpholin-4-ylethanone
CID 50754150
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
2-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-morpholin-4-ylethanone
CID 50746017
2-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-morpholin-4-ylethanone
CID 45032720
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-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 50778885

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one (CID 53121516) is 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one is Cc1cccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)c1.
What is the InChIKey of 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is BWRSETPPVNGRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15-3-2-4-17(13-15)22-23-21(25-31-22)16-5-6-19-18(14-16)24-26-28(19)8-7-20(29)27-9-11-30-12-10-27/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 418.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 53121516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).