butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate

C26H30N4O4 — CID 43929232

IUPACbutyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccccc4)no3)C2)cc1
InChIInChI=1S/C26H30N4O4/c1-2-3-16-33-26(32)20-11-13-22(14-12-20)27-25(31)21-10-7-15-30(17-21)18-23-28-24(29-34-23)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,2-3,7,10,15-18H2,1H3,(H,27,31)
InChIKeyRBLMRZQLFCGTEV-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.54
Rot. Bonds9

About butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate

butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43929232) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43929232
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namebutyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccccc4)no3)C2)cc1
InChIInChI=1S/C26H30N4O4/c1-2-3-16-33-26(32)20-11-13-22(14-12-20)27-25(31)21-10-7-15-30(17-21)18-23-28-24(29-34-23)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,2-3,7,10,15-18H2,1H3,(H,27,31)
InChIKeyRBLMRZQLFCGTEV-UHFFFAOYSA-N
XLogP4.54
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934263
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
ethyl 4-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933247
N-[4-(diethylsulfamoyl)phenyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929207
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43931975
butyl 4-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38154047
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43933246
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43929124
N-(4-butylphenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933384
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-butylphenyl)piperidine-3-carboxamide
CID 43932961
N-(4-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929907

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 43929232) is butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccccc4)no3)C2)cc1.
What is the InChIKey of butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is RBLMRZQLFCGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-2-3-16-33-26(32)20-11-13-22(14-12-20)27-25(31)21-10-7-15-30(17-21)18-23-28-24(29-34-23)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,2-3,7,10,15-18H2,1H3,(H,27,31).
What are the key properties of butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate?
butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43929232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).