2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride

C18H18ClF3N4OS — CID 90255122

IUPAC2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C18H17F3N4OS.ClH/c19-18(20,21)12-3-4-15-16(8-12)27-17(24-15)25-7-6-23-9-13(25)11-26-14-2-1-5-22-10-14;/h1-5,8,10,13,23H,6-7,9,11H2;1H
InChIKeyYWMKQBCXYCJZEY-UHFFFAOYSA-N
MW430.88 g/mol
LogP3.99
Rot. Bonds4

About 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride

2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride (PubChem CID 90255122) has the molecular formula C18H18ClF3N4OS and a molecular weight of 430.88 g/mol. Its IUPAC name is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride
PubChem CID90255122
Molecular FormulaC18H18ClF3N4OS
Molecular Weight430.88 g/mol
Exact Mass430.08
IUPAC Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C18H17F3N4OS.ClH/c19-18(20,21)12-3-4-15-16(8-12)27-17(24-15)25-7-6-23-9-13(25)11-26-14-2-1-5-22-10-14;/h1-5,8,10,13,23H,6-7,9,11H2;1H
InChIKeyYWMKQBCXYCJZEY-UHFFFAOYSA-N
XLogP3.99
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride (CID 90255122) is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride is Cl.FC(F)(F)c1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.
What is the InChIKey of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride?
The InChIKey is YWMKQBCXYCJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS.ClH/c19-18(20,21)12-3-4-15-16(8-12)27-17(24-15)25-7-6-23-9-13(25)11-26-14-2-1-5-22-10-14;/h1-5,8,10,13,23H,6-7,9,11H2;1H.
What are the key properties of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride?
2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride has a molecular weight of 430.88 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 90255122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).