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

C18H21ClN4O2S — CID 90255119

IUPAC5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIInChI=1S/C18H20N4O2S.ClH/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H
InChIKeyDYDJROUHZYVTHQ-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.98
Rot. Bonds5

About 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 90255119) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID90255119
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIInChI=1S/C18H20N4O2S.ClH/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H
InChIKeyDYDJROUHZYVTHQ-UHFFFAOYSA-N
XLogP2.98
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 90255119) is 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is COc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1.Cl.
What is the InChIKey of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is DYDJROUHZYVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S.ClH/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H.
What are the key properties of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 392.91 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 90255119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).