5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole

C24H28N2O3 — CID 54582454

IUPAC5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCCC2)c1
InChIInChI=1S/C24H28N2O3/c1-27-20-11-12-21(24-18-22(25-29-24)19-9-4-2-5-10-19)23(17-20)28-16-8-15-26-13-6-3-7-14-26/h2,4-5,9-12,17-18H,3,6-8,13-16H2,1H3
InChIKeyKLSUEAFUVPJWEL-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.27
Rot. Bonds8

About 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole

5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole (PubChem CID 54582454) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole
PubChem CID54582454
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCCC2)c1
InChIInChI=1S/C24H28N2O3/c1-27-20-11-12-21(24-18-22(25-29-24)19-9-4-2-5-10-19)23(17-20)28-16-8-15-26-13-6-3-7-14-26/h2,4-5,9-12,17-18H,3,6-8,13-16H2,1H3
InChIKeyKLSUEAFUVPJWEL-UHFFFAOYSA-N
XLogP5.27
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Abaperidone
CID 3037308
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
Ethanone, 1-(5-(4,5-dihydro-2-oxazolyl)-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-
CID 5271232
5-Hydroxy-2-(4-methoxyphenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)butoxy)chroman-4-one (7d)
CID 126961574
5-Hydroxy-2-(4-fluorophenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)butoxy)chroman-4-one (7e)
CID 126961575
5-Hydroxy-2-(4-methoxyphenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)chroman-4-one (7g)
CID 126961577
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
CID 71450132
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclopentyloxy-1,2-benzoxazole
CID 71451951
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole
CID 71462650

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole (CID 54582454) is 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole is COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCCC2)c1.
What is the InChIKey of 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole?
The InChIKey is KLSUEAFUVPJWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-27-20-11-12-21(24-18-22(25-29-24)19-9-4-2-5-10-19)23(17-20)28-16-8-15-26-13-6-3-7-14-26/h2,4-5,9-12,17-18H,3,6-8,13-16H2,1H3.
What are the key properties of 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole?
5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole has a molecular weight of 392.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-2-(3-piperidin-1-ylpropoxy)phenyl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 54582454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).