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

C21H20BrN3O3 — CID 3942200

IUPAC(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)c4ccccc4Br)CC3)n2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-27-16-8-6-14(7-9-16)19-23-20(28-24-19)15-10-12-25(13-11-15)21(26)17-4-2-3-5-18(17)22/h2-9,15H,10-13H2,1H3
InChIKeyKCBCBQJXLQISDK-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.53
Rot. Bonds4

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

(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3942200) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3942200
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)c4ccccc4Br)CC3)n2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-27-16-8-6-14(7-9-16)19-23-20(28-24-19)15-10-12-25(13-11-15)21(26)17-4-2-3-5-18(17)22/h2-9,15H,10-13H2,1H3
InChIKeyKCBCBQJXLQISDK-UHFFFAOYSA-N
XLogP4.53
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
(2-methoxyphenyl)-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226059
(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 6142829
N-[4-[5-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53011866
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051395
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 91946535
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 91946488
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420
(2,6-dimethoxyphenyl)-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4318183

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3942200) is (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is COc1ccc(-c2noc(C3CCN(C(=O)c4ccccc4Br)CC3)n2)cc1.
What is the InChIKey of (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is KCBCBQJXLQISDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-27-16-8-6-14(7-9-16)19-23-20(28-24-19)15-10-12-25(13-11-15)21(26)17-4-2-3-5-18(17)22/h2-9,15H,10-13H2,1H3.
What are the key properties of (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 442.31 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3942200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).