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

C20H26BrN5O2 — CID 43932946

IUPAC[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)CC1
InChIInChI=1S/C20H26BrN5O2/c1-24-9-11-26(12-10-24)20(27)16-3-2-8-25(13-16)14-18-22-19(23-28-18)15-4-6-17(21)7-5-15/h4-7,16H,2-3,8-14H2,1H3
InChIKeyAFXBBJQPRXSUBG-UHFFFAOYSA-N
MW448.37 g/mol
LogP2.49
Rot. Bonds4

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

[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 43932946) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID43932946
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Name[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)CC1
InChIInChI=1S/C20H26BrN5O2/c1-24-9-11-26(12-10-24)20(27)16-3-2-8-25(13-16)14-18-22-19(23-28-18)15-4-6-17(21)7-5-15/h4-7,16H,2-3,8-14H2,1H3
InChIKeyAFXBBJQPRXSUBG-UHFFFAOYSA-N
XLogP2.49
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43931674
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43932843
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43933262
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43930774
[(3S)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 41305841
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentan-3-ylpiperidine-3-carboxamide
CID 43933201
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylbutan-2-yl)piperidine-3-carboxamide
CID 43933138

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 43932946) is [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)CC1.
What is the InChIKey of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AFXBBJQPRXSUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2/c1-24-9-11-26(12-10-24)20(27)16-3-2-8-25(13-16)14-18-22-19(23-28-18)15-4-6-17(21)7-5-15/h4-7,16H,2-3,8-14H2,1H3.
What are the key properties of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 448.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 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]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 43932946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).