4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one

C19H24BrN3O2S — CID 55683830

IUPAC4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCc1nc(CN2CCN(C(=O)CCCOc3cccc(Br)c3)CC2)cs1
InChIInChI=1S/C19H24BrN3O2S/c1-15-21-17(14-26-15)13-22-7-9-23(10-8-22)19(24)6-3-11-25-18-5-2-4-16(20)12-18/h2,4-5,12,14H,3,6-11,13H2,1H3
InChIKeyZMMMZVXUAYRAPO-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.72
Rot. Bonds7

About 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one

4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 55683830) has the molecular formula C19H24BrN3O2S and a molecular weight of 438.39 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID55683830
Molecular FormulaC19H24BrN3O2S
Molecular Weight438.39 g/mol
Exact Mass437.08
IUPAC Name4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCc1nc(CN2CCN(C(=O)CCCOc3cccc(Br)c3)CC2)cs1
InChIInChI=1S/C19H24BrN3O2S/c1-15-21-17(14-26-15)13-22-7-9-23(10-8-22)19(24)6-3-11-25-18-5-2-4-16(20)12-18/h2,4-5,12,14H,3,6-11,13H2,1H3
InChIKeyZMMMZVXUAYRAPO-UHFFFAOYSA-N
XLogP3.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
5-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60948305
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134045003
3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
4-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 79205083
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 47041147

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (CID 55683830) is 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one is Cc1nc(CN2CCN(C(=O)CCCOc3cccc(Br)c3)CC2)cs1.
What is the InChIKey of 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is ZMMMZVXUAYRAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2S/c1-15-21-17(14-26-15)13-22-7-9-23(10-8-22)19(24)6-3-11-25-18-5-2-4-16(20)12-18/h2,4-5,12,14H,3,6-11,13H2,1H3.
What are the key properties of 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 438.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55683830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).