2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride

C22H22ClF2N3OS — CID 71780187

IUPAC2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(F)cc1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C22H21F2N3OS.ClH/c23-18-5-1-16(2-6-18)13-22(28)27-11-9-26(10-12-27)14-21-25-20(15-29-21)17-3-7-19(24)8-4-17;/h1-8,15H,9-14H2;1H
InChIKeyFOBJMZZQFOQFHS-UHFFFAOYSA-N
MW449.95 g/mol
LogP4.40
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride

2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 71780187) has the molecular formula C22H22ClF2N3OS and a molecular weight of 449.95 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID71780187
Molecular FormulaC22H22ClF2N3OS
Molecular Weight449.95 g/mol
Exact Mass449.11
IUPAC Name2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(F)cc1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C22H21F2N3OS.ClH/c23-18-5-1-16(2-6-18)13-22(28)27-11-9-26(10-12-27)14-21-25-20(15-29-21)17-3-7-19(24)8-4-17;/h1-8,15H,9-14H2;1H
InChIKeyFOBJMZZQFOQFHS-UHFFFAOYSA-N
XLogP4.40
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30463998
(2,4-difluorophenyl)-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780196
1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone;hydrochloride
CID 121067613
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780540
1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 71780254
4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-N-thiophen-2-ylpiperazine-1-carboxamide
CID 30464037
N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30464059
4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 135092286
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(4-ethylpiperazin-1-yl)-2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]ethanone
CID 110300182
[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone
CID 75120083

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride (CID 71780187) is 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(F)cc1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is FOBJMZZQFOQFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3OS.ClH/c23-18-5-1-16(2-6-18)13-22(28)27-11-9-26(10-12-27)14-21-25-20(15-29-21)17-3-7-19(24)8-4-17;/h1-8,15H,9-14H2;1H.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride?
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 449.95 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 71780187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).