1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride

C20H21Cl2N3OS2 — CID 71780254

IUPAC1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccs1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C20H20ClN3OS2.ClH/c21-16-5-3-15(4-6-16)18-14-27-19(22-18)13-23-7-9-24(10-8-23)20(25)12-17-2-1-11-26-17;/h1-6,11,14H,7-10,12-13H2;1H
InChIKeyKMSLABJOOMUCGQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.83
Rot. Bonds5

About 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride

1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride (PubChem CID 71780254) has the molecular formula C20H21Cl2N3OS2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
PubChem CID71780254
Molecular FormulaC20H21Cl2N3OS2
Molecular Weight454.45 g/mol
Exact Mass453.05
IUPAC Name1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccs1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C20H20ClN3OS2.ClH/c21-16-5-3-15(4-6-16)18-14-27-19(22-18)13-23-7-9-24(10-8-23)20(25)12-17-2-1-11-26-17;/h1-6,11,14H,7-10,12-13H2;1H
InChIKeyKMSLABJOOMUCGQ-UHFFFAOYSA-N
XLogP4.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 113074569
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 30464073
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46358436
N-(4-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30464150
4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-N-thiophen-2-ylpiperazine-1-carboxamide
CID 30464037
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 30464115
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 30485899
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
[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 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride (CID 71780254) is 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride is Cl.O=C(Cc1cccs1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
The InChIKey is KMSLABJOOMUCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2.ClH/c21-16-5-3-15(4-6-16)18-14-27-19(22-18)13-23-7-9-24(10-8-23)20(25)12-17-2-1-11-26-17;/h1-6,11,14H,7-10,12-13H2;1H.
What are the key properties of 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride has a molecular weight of 454.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride is sourced from PubChem (CID 71780254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).