5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one

C21H28BrN3O2 — CID 60508436

IUPAC5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
SMILESCc1noc(C)c1CN1CCN(C(=O)CCCCc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H28BrN3O2/c1-16-20(17(2)27-23-16)15-24-11-13-25(14-12-24)21(26)6-4-3-5-18-7-9-19(22)10-8-18/h7-10H,3-6,11-15H2,1-2H3
InChIKeyXPILOXDXKHKZHA-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.11
Rot. Bonds7

About 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one

5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one (PubChem CID 60508436) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
PubChem CID60508436
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
SMILESCc1noc(C)c1CN1CCN(C(=O)CCCCc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H28BrN3O2/c1-16-20(17(2)27-23-16)15-24-11-13-25(14-12-24)21(26)6-4-3-5-18-7-9-19(22)10-8-18/h7-10H,3-6,11-15H2,1-2H3
InChIKeyXPILOXDXKHKZHA-UHFFFAOYSA-N
XLogP4.11
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

7-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]heptan-1-one
CID 119857150
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 55853353
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 154738961
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78792622
benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55853418
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-ethoxypropan-1-one
CID 136523311
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55718988
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one (CID 60508436) is 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one is Cc1noc(C)c1CN1CCN(C(=O)CCCCc2ccc(Br)cc2)CC1.
What is the InChIKey of 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one?
The InChIKey is XPILOXDXKHKZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c1-16-20(17(2)27-23-16)15-24-11-13-25(14-12-24)21(26)6-4-3-5-18-7-9-19(22)10-8-18/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one?
5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one has a molecular weight of 434.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 60508436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).