[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone

C22H29BrN4O2 — CID 43932653

IUPAC[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)C1
InChIInChI=1S/C22H29BrN4O2/c1-22(2)9-5-11-27(15-22)21(28)17-7-4-10-26(13-17)14-19-24-20(25-29-19)16-6-3-8-18(23)12-16/h3,6,8,12,17H,4-5,7,9-11,13-15H2,1-2H3
InChIKeyPCXZPYSJFUCXMH-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.36
Rot. Bonds4

About [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone

[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 43932653) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID43932653
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)C1
InChIInChI=1S/C22H29BrN4O2/c1-22(2)9-5-11-27(15-22)21(28)17-7-4-10-26(13-17)14-19-24-20(25-29-19)16-6-3-8-18(23)12-16/h3,6,8,12,17H,4-5,7,9-11,13-15H2,1-2H3
InChIKeyPCXZPYSJFUCXMH-UHFFFAOYSA-N
XLogP4.36
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304
[(3R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 51728064
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 43932378
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 43932639
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-3-ol
CID 115874173
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 43932574
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43932387
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303
1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 51271733
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43932946

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone (CID 43932653) is [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CCCN(C(=O)C2CCCN(Cc3nc(-c4cccc(Br)c4)no3)C2)C1.
What is the InChIKey of [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is PCXZPYSJFUCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2/c1-22(2)9-5-11-27(15-22)21(28)17-7-4-10-26(13-17)14-19-24-20(25-29-19)16-6-3-8-18(23)12-16/h3,6,8,12,17H,4-5,7,9-11,13-15H2,1-2H3.
What are the key properties of [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone?
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 461.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 43932653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).