[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride

C17H21Cl2F3N4OS — CID 120639500

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCCc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C17H19F3N4OS.2ClH/c18-17(19,20)12-2-1-3-13(10-12)23-6-8-24(9-7-23)16(25)14-11-26-15(22-14)4-5-21;;/h1-3,10-11H,4-9,21H2;2*1H
InChIKeyPWEVZLCLDQOMIQ-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.47
Rot. Bonds4

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120639500) has the molecular formula C17H21Cl2F3N4OS and a molecular weight of 457.35 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120639500
Molecular FormulaC17H21Cl2F3N4OS
Molecular Weight457.35 g/mol
Exact Mass456.08
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCCc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C17H19F3N4OS.2ClH/c18-17(19,20)12-2-1-3-13(10-12)23-6-8-24(9-7-23)16(25)14-11-26-15(22-14)4-5-21;;/h1-3,10-11H,4-9,21H2;2*1H
InChIKeyPWEVZLCLDQOMIQ-UHFFFAOYSA-N
XLogP3.47
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641393
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626679
4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 16915165
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119829444
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 120639509
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 120618193
1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
CID 16821081
[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3593734
3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
CID 4691878
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914
2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120642693

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride (CID 120639500) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.NCCc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is PWEVZLCLDQOMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS.2ClH/c18-17(19,20)12-2-1-3-13(10-12)23-6-8-24(9-7-23)16(25)14-11-26-15(22-14)4-5-21;;/h1-3,10-11H,4-9,21H2;2*1H.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 457.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120639500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).