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

C18H18ClF3N4O2S — CID 90254970

IUPAC2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C18H17F3N4O2S.ClH/c19-18(20,21)27-13-3-4-15-16(8-13)28-17(24-15)25-7-6-23-9-12(25)11-26-14-2-1-5-22-10-14;/h1-5,8,10,12,23H,6-7,9,11H2;1H
InChIKeyYILYDZUQQKUUFK-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.87
Rot. Bonds5

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

2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride (PubChem CID 90254970) has the molecular formula C18H18ClF3N4O2S and a molecular weight of 446.88 g/mol. Its IUPAC name is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
PubChem CID90254970
Molecular FormulaC18H18ClF3N4O2S
Molecular Weight446.88 g/mol
Exact Mass446.08
IUPAC Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C18H17F3N4O2S.ClH/c19-18(20,21)27-13-3-4-15-16(8-13)28-17(24-15)25-7-6-23-9-12(25)11-26-14-2-1-5-22-10-14;/h1-5,8,10,12,23H,6-7,9,11H2;1H
InChIKeyYILYDZUQQKUUFK-UHFFFAOYSA-N
XLogP3.87
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride (CID 90254970) is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride is Cl.FC(F)(F)Oc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.
What is the InChIKey of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
The InChIKey is YILYDZUQQKUUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S.ClH/c19-18(20,21)27-13-3-4-15-16(8-13)28-17(24-15)25-7-6-23-9-12(25)11-26-14-2-1-5-22-10-14;/h1-5,8,10,12,23H,6-7,9,11H2;1H.
What are the key properties of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride has a molecular weight of 446.88 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 90254970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).