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

C23H23BrClN3O3 — CID 19443855

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1COc1ccc(Cl)cc1
InChIInChI=1S/C23H23BrClN3O3/c1-16-21(15-30-20-7-5-19(25)6-8-20)22(26-31-16)23(29)28-11-9-27(10-12-28)14-17-3-2-4-18(24)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyQZKJGABBODHUAW-UHFFFAOYSA-N
MW504.81 g/mol
LogP4.94
Rot. Bonds6

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

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 19443855) has the molecular formula C23H23BrClN3O3 and a molecular weight of 504.81 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID19443855
Molecular FormulaC23H23BrClN3O3
Molecular Weight504.81 g/mol
Exact Mass503.06
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1COc1ccc(Cl)cc1
InChIInChI=1S/C23H23BrClN3O3/c1-16-21(15-30-20-7-5-19(25)6-8-20)22(26-31-16)23(29)28-11-9-27(10-12-28)14-17-3-2-4-18(24)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyQZKJGABBODHUAW-UHFFFAOYSA-N
XLogP4.94
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.81
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488152
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488081
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19443140
[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19444372
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19444595
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492644
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444815
[4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19445230
[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490559
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444381
(4-benzylpiperazin-1-yl)-[4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19483844

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (CID 19443855) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1COc1ccc(Cl)cc1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is QZKJGABBODHUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN3O3/c1-16-21(15-30-20-7-5-19(25)6-8-20)22(26-31-16)23(29)28-11-9-27(10-12-28)14-17-3-2-4-18(24)13-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 504.81 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 19443855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).