(2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

C24H24N6O3 — CID 91892048

IUPAC(2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1
InChIInChI=1S/C24H24N6O3/c1-2-32-21-11-7-6-10-19(21)24(31)29-14-12-18(13-15-29)30-16-20(26-28-30)23-25-22(27-33-23)17-8-4-3-5-9-17/h3-11,16,18H,2,12-15H2,1H3
InChIKeyOVNJFHYTUNKBQL-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.87
Rot. Bonds6

About (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

(2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91892048) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91892048
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name(2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1
InChIInChI=1S/C24H24N6O3/c1-2-32-21-11-7-6-10-19(21)24(31)29-14-12-18(13-15-29)30-16-20(26-28-30)23-25-22(27-33-23)17-8-4-3-5-9-17/h3-11,16,18H,2,12-15H2,1H3
InChIKeyOVNJFHYTUNKBQL-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91892048) is (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is OVNJFHYTUNKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-2-32-21-11-7-6-10-19(21)24(31)29-14-12-18(13-15-29)30-16-20(26-28-30)23-25-22(27-33-23)17-8-4-3-5-9-17/h3-11,16,18H,2,12-15H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 444.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91892048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).