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

C25H29BrN4O3 — CID 43927514

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(OCC(C)NC(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)cc1
InChIInChI=1S/C25H29BrN4O3/c1-17-3-9-22(10-4-17)32-16-18(2)27-25(31)20-11-13-30(14-12-20)15-23-28-24(29-33-23)19-5-7-21(26)8-6-19/h3-10,18,20H,11-16H2,1-2H3,(H,27,31)
InChIKeyNUYIPEKPWAKRAL-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.60
Rot. Bonds8

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide (PubChem CID 43927514) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
PubChem CID43927514
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(OCC(C)NC(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)cc1
InChIInChI=1S/C25H29BrN4O3/c1-17-3-9-22(10-4-17)32-16-18(2)27-25(31)20-11-13-30(14-12-20)15-23-28-24(29-33-23)19-5-7-21(26)8-6-19/h3-10,18,20H,11-16H2,1-2H3,(H,27,31)
InChIKeyNUYIPEKPWAKRAL-UHFFFAOYSA-N
XLogP4.60
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenoxypropan-2-yl)piperidine-4-carboxamide
CID 43927564
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 43927759
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(2-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 43927565
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 43927063
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 43933192
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 43932713
N-[1-(4-methoxyphenoxy)propan-2-yl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926786
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 38147688
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenoxypropan-2-yl)piperidine-3-carboxamide
CID 43931125
N-benzhydryl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38142341
N-(4-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927358
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 38150116

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide (CID 43927514) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide is Cc1ccc(OCC(C)NC(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)cc1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide?
The InChIKey is NUYIPEKPWAKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-17-3-9-22(10-4-17)32-16-18(2)27-25(31)20-11-13-30(14-12-20)15-23-28-24(29-33-23)19-5-7-21(26)8-6-19/h3-10,18,20H,11-16H2,1-2H3,(H,27,31).
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 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-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 43927514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).