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

C24H24N6O3 — CID 53121512

IUPAC3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(/C=C/c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)cc1
InChIInChI=1S/C24H24N6O3/c1-17-2-4-18(5-3-17)6-9-22-25-24(27-33-22)19-7-8-21-20(16-19)26-28-30(21)11-10-23(31)29-12-14-32-15-13-29/h2-9,16H,10-15H2,1H3/b9-6+
InChIKeyNWWYYNRETHTUBL-RMKNXTFCSA-N
MW444.50 g/mol
LogP3.21
Rot. Bonds6

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

3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 53121512) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID53121512
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(/C=C/c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)cc1
InChIInChI=1S/C24H24N6O3/c1-17-2-4-18(5-3-17)6-9-22-25-24(27-33-22)19-7-8-21-20(16-19)26-28-30(21)11-10-23(31)29-12-14-32-15-13-29/h2-9,16H,10-15H2,1H3/b9-6+
InChIKeyNWWYYNRETHTUBL-RMKNXTFCSA-N
XLogP3.21
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 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) is 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one is Cc1ccc(/C=C/c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)cc1.
What is the InChIKey of 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is NWWYYNRETHTUBL-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-17-2-4-18(5-3-17)6-9-22-25-24(27-33-22)19-7-8-21-20(16-19)26-28-30(21)11-10-23(31)29-12-14-32-15-13-29/h2-9,16H,10-15H2,1H3/b9-6+.
What are the key properties of 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one?
3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 444.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 53121512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).