N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C17H21Cl2F3N4OS — CID 119448321

IUPACN-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCNCC1)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19F3N4OS.2ClH/c18-17(19,20)13-3-1-2-12(10-13)16-23-14(11-26-16)15(25)22-6-9-24-7-4-21-5-8-24;;/h1-3,10-11,21H,4-9H2,(H,22,25);2*1H
InChIKeyUDECDGXIVCWCSK-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.31
Rot. Bonds5

About N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119448321) has the molecular formula C17H21Cl2F3N4OS and a molecular weight of 457.35 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119448321
Molecular FormulaC17H21Cl2F3N4OS
Molecular Weight457.35 g/mol
Exact Mass456.08
IUPAC NameN-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCNCC1)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19F3N4OS.2ClH/c18-17(19,20)13-3-1-2-12(10-13)16-23-14(11-26-16)15(25)22-6-9-24-7-4-21-5-8-24;;/h1-3,10-11,21H,4-9H2,(H,22,25);2*1H
InChIKeyUDECDGXIVCWCSK-UHFFFAOYSA-N
XLogP3.31
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119537157
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
N-(2-piperazin-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 119448939
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86881620
N-(2-piperazin-1-ylethyl)-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 119448074
2-(furan-3-yl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119394566
2-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 119393747
N-methyl-N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119443831
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349

Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119448321) is N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCN1CCNCC1)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is UDECDGXIVCWCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS.2ClH/c18-17(19,20)13-3-1-2-12(10-13)16-23-14(11-26-16)15(25)22-6-9-24-7-4-21-5-8-24;;/h1-3,10-11,21H,4-9H2,(H,22,25);2*1H.
What are the key properties of N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 457.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119448321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).