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

C24H26BrN3O3 — CID 19443140

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1ccccc1OCc1c(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)noc1C
InChIInChI=1S/C24H26BrN3O3/c1-17-6-3-4-9-22(17)30-16-21-18(2)31-26-23(21)24(29)28-12-10-27(11-13-28)15-19-7-5-8-20(25)14-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyQWGNSYVYTMZSPR-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.59
Rot. Bonds6

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

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 19443140) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
PubChem CID19443140
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1ccccc1OCc1c(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)noc1C
InChIInChI=1S/C24H26BrN3O3/c1-17-6-3-4-9-22(17)30-16-21-18(2)31-26-23(21)24(29)28-12-10-27(11-13-28)15-19-7-5-8-20(25)14-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyQWGNSYVYTMZSPR-UHFFFAOYSA-N
XLogP4.59
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.59
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-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490559
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19443855
[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19490580
(4-benzylpiperazin-1-yl)-[4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19483844
[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19444372
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442859
[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19443475
[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490270
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444815
5-methyl-4-[(2-methylphenoxy)methyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443022
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19444595

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (CID 19443140) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is Cc1ccccc1OCc1c(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)noc1C.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is QWGNSYVYTMZSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-17-6-3-4-9-22(17)30-16-21-18(2)31-26-23(21)24(29)28-12-10-27(11-13-28)15-19-7-5-8-20(25)14-19/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 484.39 g/mol, XLogP of 4.59, 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]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 19443140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).