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

C26H28BrN5O3 — CID 43932724

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)ccc1N1CCCC1=O
InChIInChI=1S/C26H28BrN5O3/c1-17-13-21(9-10-22(17)32-12-4-8-24(32)33)28-26(34)19-6-3-11-31(15-19)16-23-29-25(30-35-23)18-5-2-7-20(27)14-18/h2,5,7,9-10,13-14,19H,3-4,6,8,11-12,15-16H2,1H3,(H,28,34)
InChIKeyLHRWDMKICCDABI-UHFFFAOYSA-N
MW538.45 g/mol
LogP4.79
Rot. Bonds6

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (PubChem CID 43932724) has the molecular formula C26H28BrN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
PubChem CID43932724
Molecular FormulaC26H28BrN5O3
Molecular Weight538.45 g/mol
Exact Mass537.14
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)ccc1N1CCCC1=O
InChIInChI=1S/C26H28BrN5O3/c1-17-13-21(9-10-22(17)32-12-4-8-24(32)33)28-26(34)19-6-3-11-31(15-19)16-23-29-25(30-35-23)18-5-2-7-20(27)14-18/h2,5,7,9-10,13-14,19H,3-4,6,8,11-12,15-16H2,1H3,(H,28,34)
InChIKeyLHRWDMKICCDABI-UHFFFAOYSA-N
XLogP4.79
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932725
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932300
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 43932538
N-(4-bromo-3-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929970
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43932387
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
N-(3-bromophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934086
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(9-ethylcarbazol-3-yl)piperidine-3-carboxamide
CID 43932579
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43932809
N-(3-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932815
N-(4-bromo-3-methylphenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932883
N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115891

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (CID 43932724) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)ccc1N1CCCC1=O.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is LHRWDMKICCDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O3/c1-17-13-21(9-10-22(17)32-12-4-8-24(32)33)28-26(34)19-6-3-11-31(15-19)16-23-29-25(30-35-23)18-5-2-7-20(27)14-18/h2,5,7,9-10,13-14,19H,3-4,6,8,11-12,15-16H2,1H3,(H,28,34).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 538.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).