[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate

C25H26FN3O4S — CID 43054324

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(COc2ccc(F)cc2)n1)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26FN3O4S/c26-20-6-8-22(9-7-20)32-16-23-27-21(18-34-23)14-25(31)33-17-24(30)29-12-10-28(11-13-29)15-19-4-2-1-3-5-19/h1-9,18H,10-17H2
InChIKeyJAOJYBGBEDLLDC-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.29
Rot. Bonds9

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 43054324) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID43054324
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(COc2ccc(F)cc2)n1)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26FN3O4S/c26-20-6-8-22(9-7-20)32-16-23-27-21(18-34-23)14-25(31)33-17-24(30)29-12-10-28(11-13-29)15-19-4-2-1-3-5-19/h1-9,18H,10-17H2
InChIKeyJAOJYBGBEDLLDC-UHFFFAOYSA-N
XLogP3.29
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110313616
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 50753784
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 18276480
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
(4-benzylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9041632

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 43054324) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate is O=C(Cc1csc(COc2ccc(F)cc2)n1)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is JAOJYBGBEDLLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c26-20-6-8-22(9-7-20)32-16-23-27-21(18-34-23)14-25(31)33-17-24(30)29-12-10-28(11-13-29)15-19-4-2-1-3-5-19/h1-9,18H,10-17H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 483.57 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 43054324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).