1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid

C29H27N3O5 — CID 25123396

IUPAC1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(Cc5ccccc5)cc4)n3)cc2)CC1
InChIInChI=1S/C29H27N3O5/c33-27(34)29(28(35)36)14-16-32(17-15-29)19-22-8-10-23(11-9-22)25-30-26(37-31-25)24-12-6-21(7-13-24)18-20-4-2-1-3-5-20/h1-13H,14-19H2,(H,33,34)(H,35,36)
InChIKeyNMAOWDQTGPYMFF-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.75
Rot. Bonds8

About 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid

1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid (PubChem CID 25123396) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
PubChem CID25123396
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(Cc5ccccc5)cc4)n3)cc2)CC1
InChIInChI=1S/C29H27N3O5/c33-27(34)29(28(35)36)14-16-32(17-15-29)19-22-8-10-23(11-9-22)25-30-26(37-31-25)24-12-6-21(7-13-24)18-20-4-2-1-3-5-20/h1-13H,14-19H2,(H,33,34)(H,35,36)
InChIKeyNMAOWDQTGPYMFF-UHFFFAOYSA-N
XLogP4.75
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450361
4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127693
4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127373
[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450438
1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid
CID 89026471
1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70911640
[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450345
[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450339
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
CID 66574436
1-(4-benzylpiperazin-1-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266774
1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid;hydrochloride
CID 67545695
4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25128028

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The IUPAC name of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid (CID 25123396) is 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid is O=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(Cc5ccccc5)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The InChIKey is NMAOWDQTGPYMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c33-27(34)29(28(35)36)14-16-32(17-15-29)19-22-8-10-23(11-9-22)25-30-26(37-31-25)24-12-6-21(7-13-24)18-20-4-2-1-3-5-20/h1-13H,14-19H2,(H,33,34)(H,35,36).
What are the key properties of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid is sourced from PubChem (CID 25123396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).