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

C18H21ClN4OS — CID 90255042

IUPAC6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.Cl
InChIInChI=1S/C18H20N4OS.ClH/c1-13-4-5-16-17(9-13)24-18(21-16)22-8-7-20-10-14(22)12-23-15-3-2-6-19-11-15;/h2-6,9,11,14,20H,7-8,10,12H2,1H3;1H
InChIKeyIYVVRAHSEBBYFV-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.28
Rot. Bonds4

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

6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 90255042) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID90255042
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.Cl
InChIInChI=1S/C18H20N4OS.ClH/c1-13-4-5-16-17(9-13)24-18(21-16)22-8-7-20-10-14(22)12-23-15-3-2-6-19-11-15;/h2-6,9,11,14,20H,7-8,10,12H2,1H3;1H
InChIKeyIYVVRAHSEBBYFV-UHFFFAOYSA-N
XLogP3.28
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 90255042) is 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is Cc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.Cl.
What is the InChIKey of 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is IYVVRAHSEBBYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.ClH/c1-13-4-5-16-17(9-13)24-18(21-16)22-8-7-20-10-14(22)12-23-15-3-2-6-19-11-15;/h2-6,9,11,14,20H,7-8,10,12H2,1H3;1H.
What are the key properties of 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 90255042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).