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

C25H28N4O4 — CID 43929913

IUPACethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(C)c3)no2)C1
InChIInChI=1S/C25H28N4O4/c1-3-32-25(31)20-11-4-5-12-21(20)26-24(30)19-10-7-13-29(15-19)16-22-27-23(28-33-22)18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H,26,30)
InChIKeyFVLUBOAIWMAUQR-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.07
Rot. Bonds7

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

ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43929913) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43929913
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nameethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(C)c3)no2)C1
InChIInChI=1S/C25H28N4O4/c1-3-32-25(31)20-11-4-5-12-21(20)26-24(30)19-10-7-13-29(15-19)16-22-27-23(28-33-22)18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H,26,30)
InChIKeyFVLUBOAIWMAUQR-UHFFFAOYSA-N
XLogP4.07
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43930195
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylphenyl)piperidine-3-carboxamide
CID 43930153
ethyl 2-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933673
N-(3-chloro-2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929959
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 43930067
N-(4-acetamidophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930027
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930071
N-(4-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929907
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 43934750
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929942
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929866

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (CID 43929913) is ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1CCCN(Cc2nc(-c3cccc(C)c3)no2)C1.
What is the InChIKey of ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is FVLUBOAIWMAUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-32-25(31)20-11-4-5-12-21(20)26-24(30)19-10-7-13-29(15-19)16-22-27-23(28-33-22)18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H,26,30).
What are the key properties of ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 448.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43929913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).