1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide

C30H30BrN5O3 — CID 43927396

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESCC(NC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)c1ccccc1
InChIInChI=1S/C30H30BrN5O3/c1-20(21-7-3-2-4-8-21)32-30(38)25-9-5-6-10-26(25)33-29(37)23-15-17-36(18-16-23)19-27-34-28(35-39-27)22-11-13-24(31)14-12-22/h2-14,20,23H,15-19H2,1H3,(H,32,38)(H,33,37)
InChIKeyDDTOTAPXLSCKTJ-UHFFFAOYSA-N
MW588.51 g/mol
LogP5.84
Rot. Bonds8

About 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 43927396) has the molecular formula C30H30BrN5O3 and a molecular weight of 588.51 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide
PubChem CID43927396
Molecular FormulaC30H30BrN5O3
Molecular Weight588.51 g/mol
Exact Mass587.15
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESCC(NC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)c1ccccc1
InChIInChI=1S/C30H30BrN5O3/c1-20(21-7-3-2-4-8-21)32-30(38)25-9-5-6-10-26(25)33-29(37)23-15-17-36(18-16-23)19-27-34-28(35-39-27)22-11-13-24(31)14-12-22/h2-14,20,23H,15-19H2,1H3,(H,32,38)(H,33,37)
InChIKeyDDTOTAPXLSCKTJ-UHFFFAOYSA-N
XLogP5.84
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43927583
N-[2-(butan-2-ylcarbamoyl)phenyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43926695
methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38147291
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38147243
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylpropyl)piperidine-4-carboxamide
CID 43927484
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 43927574
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 43927418
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 38144186
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 38148796
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 38147247
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(propylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 38142223
N-(4-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927358

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide (CID 43927396) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide is CC(NC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1)c1ccccc1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is DDTOTAPXLSCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O3/c1-20(21-7-3-2-4-8-21)32-30(38)25-9-5-6-10-26(25)33-29(37)23-15-17-36(18-16-23)19-27-34-28(35-39-27)22-11-13-24(31)14-12-22/h2-14,20,23H,15-19H2,1H3,(H,32,38)(H,33,37).
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 588.51 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).