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

C26H30BrN5O3 — CID 43932843

IUPAC[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)CC1
InChIInChI=1S/C26H30BrN5O3/c1-34-23-7-3-2-6-22(23)31-13-15-32(16-14-31)26(33)20-5-4-12-30(17-20)18-24-28-25(29-35-24)19-8-10-21(27)11-9-19/h2-3,6-11,20H,4-5,12-18H2,1H3
InChIKeyKWPIAJAMPYWMMJ-UHFFFAOYSA-N
MW540.46 g/mol
LogP4.07
Rot. Bonds6

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

[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 43932843) has the molecular formula C26H30BrN5O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID43932843
Molecular FormulaC26H30BrN5O3
Molecular Weight540.46 g/mol
Exact Mass539.15
IUPAC Name[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)CC1
InChIInChI=1S/C26H30BrN5O3/c1-34-23-7-3-2-6-22(23)31-13-15-32(16-14-31)26(33)20-5-4-12-30(17-20)18-24-28-25(29-35-24)19-8-10-21(27)11-9-19/h2-3,6-11,20H,4-5,12-18H2,1H3
InChIKeyKWPIAJAMPYWMMJ-UHFFFAOYSA-N
XLogP4.07
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43932946
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20922770
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929133
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43930774
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 43927379
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303
[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 43931674
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 43932843) is [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(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-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is KWPIAJAMPYWMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O3/c1-34-23-7-3-2-6-22(23)31-13-15-32(16-14-31)26(33)20-5-4-12-30(17-20)18-24-28-25(29-35-24)19-8-10-21(27)11-9-19/h2-3,6-11,20H,4-5,12-18H2,1H3.
What are the key properties of [1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 540.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43932843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).