2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride

C18H28Cl3N5OS — CID 120647909

IUPAC2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
SMILESCN1CCN(Cc2cccc(NC(=O)c3csc(CCN)n3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H25N5OS.3ClH/c1-22-7-9-23(10-8-22)12-14-3-2-4-15(11-14)20-18(24)16-13-25-17(21-16)5-6-19;;;/h2-4,11,13H,5-10,12,19H2,1H3,(H,20,24);3*1H
InChIKeyDKASFTNMXMZIOO-UHFFFAOYSA-N
MW468.88 g/mol
LogP2.91
Rot. Bonds6

About 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride

2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride (PubChem CID 120647909) has the molecular formula C18H28Cl3N5OS and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
PubChem CID120647909
Molecular FormulaC18H28Cl3N5OS
Molecular Weight468.88 g/mol
Exact Mass467.11
IUPAC Name2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
SMILESCN1CCN(Cc2cccc(NC(=O)c3csc(CCN)n3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H25N5OS.3ClH/c1-22-7-9-23(10-8-22)12-14-3-2-4-15(11-14)20-18(24)16-13-25-17(21-16)5-6-19;;;/h2-4,11,13H,5-10,12,19H2,1H3,(H,20,24);3*1H
InChIKeyDKASFTNMXMZIOO-UHFFFAOYSA-N
XLogP2.91
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 119902608
2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119869794
2-(aminomethyl)-N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119853111
2-(2-aminoethyl)-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120638651
2-(2-aminoethyl)-N-[3-(2-ethoxyethoxymethyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622317
N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640116
2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120624899
2-(2-aminoethyl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120622504
2-(2-aminoethyl)-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621017
ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
CID 120618634
2-(2-aminoethyl)-N-[3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622391

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride (CID 120647909) is 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride is CN1CCN(Cc2cccc(NC(=O)c3csc(CCN)n3)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
The InChIKey is DKASFTNMXMZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.3ClH/c1-22-7-9-23(10-8-22)12-14-3-2-4-15(11-14)20-18(24)16-13-25-17(21-16)5-6-19;;;/h2-4,11,13H,5-10,12,19H2,1H3,(H,20,24);3*1H.
What are the key properties of 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride has a molecular weight of 468.88 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 120647909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).