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

C21H20BrN3O3 — CID 5307350

IUPAC[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1
InChIInChI=1S/C21H20BrN3O3/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)21(26)17-14-20(28-23-17)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyOMYCLWHCEVXEBC-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.08
Rot. Bonds4

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

[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5307350) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5307350
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1
InChIInChI=1S/C21H20BrN3O3/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)21(26)17-14-20(28-23-17)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyOMYCLWHCEVXEBC-UHFFFAOYSA-N
XLogP4.08
TPSA58.81 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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 5307350) is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1.
What is the InChIKey of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is OMYCLWHCEVXEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)21(26)17-14-20(28-23-17)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 442.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5307350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).