2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde

C23H23N3O2 — CID 87452583

IUPAC2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc(-c2nc(C3CCN(C4CC4)CC3)no2)cc1
InChIInChI=1S/C23H23N3O2/c27-15-19-3-1-2-4-21(19)16-5-7-18(8-6-16)23-24-22(25-28-23)17-11-13-26(14-12-17)20-9-10-20/h1-8,15,17,20H,9-14H2
InChIKeyIYEQUUQTEAHGSO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.56
Rot. Bonds5

About 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde

2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde (PubChem CID 87452583) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde
PubChem CID87452583
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc(-c2nc(C3CCN(C4CC4)CC3)no2)cc1
InChIInChI=1S/C23H23N3O2/c27-15-19-3-1-2-4-21(19)16-5-7-18(8-6-16)23-24-22(25-28-23)17-11-13-26(14-12-17)20-9-10-20/h1-8,15,17,20H,9-14H2
InChIKeyIYEQUUQTEAHGSO-UHFFFAOYSA-N
XLogP4.56
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(1-cyclopropylpiperidin-4-yl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 59657786
5-(4-cyclohexylphenyl)-3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazole
CID 59657734
5-(4-phenylphenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 59657751
3-cyclopropyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527923
[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997655
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
5-phenyl-3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,2,4-oxadiazole
CID 59149754
(4R)-4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92896461
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 65390325
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
N-cyclohexyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 91905560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde?
The IUPAC name of 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde (CID 87452583) is 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde?
The canonical SMILES for 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde is O=Cc1ccccc1-c1ccc(-c2nc(C3CCN(C4CC4)CC3)no2)cc1.
What is the InChIKey of 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde?
The InChIKey is IYEQUUQTEAHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-15-19-3-1-2-4-21(19)16-5-7-18(8-6-16)23-24-22(25-28-23)17-11-13-26(14-12-17)20-9-10-20/h1-8,15,17,20H,9-14H2.
What are the key properties of 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde?
2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde has a molecular weight of 373.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzaldehyde is sourced from PubChem (CID 87452583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).