2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride

C21H26Cl2N4OS — CID 120754702

IUPAC2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
SMILESCCOc1ccc(-c2nc(CN3CCNCC3c3cccnc3)cs2)cc1.Cl.Cl
InChIInChI=1S/C21H24N4OS.2ClH/c1-2-26-19-7-5-16(6-8-19)21-24-18(15-27-21)14-25-11-10-23-13-20(25)17-4-3-9-22-12-17;;/h3-9,12,15,20,23H,2,10-11,13-14H2,1H3;2*1H
InChIKeyAUOJNTULIRVQMI-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.59
Rot. Bonds6

About 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride

2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride (PubChem CID 120754702) has the molecular formula C21H26Cl2N4OS and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
PubChem CID120754702
Molecular FormulaC21H26Cl2N4OS
Molecular Weight453.44 g/mol
Exact Mass452.12
IUPAC Name2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
SMILESCCOc1ccc(-c2nc(CN3CCNCC3c3cccnc3)cs2)cc1.Cl.Cl
InChIInChI=1S/C21H24N4OS.2ClH/c1-2-26-19-7-5-16(6-8-19)21-24-18(15-27-21)14-25-11-10-23-13-20(25)17-4-3-9-22-12-17;;/h3-9,12,15,20,23H,2,10-11,13-14H2,1H3;2*1H
InChIKeyAUOJNTULIRVQMI-UHFFFAOYSA-N
XLogP4.59
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride with MolForge

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Related Compounds

2-[(4-fluorophenoxy)methyl]-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120754970
2-(1-ethoxyethyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 120754439
2-(2-methoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 120754903
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
2-(4-methoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;hydrochloride
CID 120755807
2-pyridin-3-yl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 120768365
2,5,6-trimethyl-4-[4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 120754893
4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]thiadiazole;hydrochloride
CID 120767683
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846431
3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2-oxazole;hydrochloride
CID 120755446
1-[(4-ethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910643
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755971

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
The IUPAC name of 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride (CID 120754702) is 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride is CCOc1ccc(-c2nc(CN3CCNCC3c3cccnc3)cs2)cc1.Cl.Cl.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
The InChIKey is AUOJNTULIRVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.2ClH/c1-2-26-19-7-5-16(6-8-19)21-24-18(15-27-21)14-25-11-10-23-13-20(25)17-4-3-9-22-12-17;;/h3-9,12,15,20,23H,2,10-11,13-14H2,1H3;2*1H.
What are the key properties of 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride has a molecular weight of 453.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 120754702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).