6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

C17H17ClN4OS — CID 66796732

IUPAC6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C17H17ClN4OS/c18-12-3-4-15-16(8-12)24-17(21-15)22-7-6-20-9-13(22)11-23-14-2-1-5-19-10-14/h1-5,8,10,13,20H,6-7,9,11H2
InChIKeyQXUMUVOKKODEOL-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.20
Rot. Bonds4

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

6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 66796732) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID66796732
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C17H17ClN4OS/c18-12-3-4-15-16(8-12)24-17(21-15)22-7-6-20-9-13(22)11-23-14-2-1-5-19-10-14/h1-5,8,10,13,20H,6-7,9,11H2
InChIKeyQXUMUVOKKODEOL-UHFFFAOYSA-N
XLogP3.20
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (CID 66796732) is 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is Clc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.
What is the InChIKey of 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is QXUMUVOKKODEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c18-12-3-4-15-16(8-12)24-17(21-15)22-7-6-20-9-13(22)11-23-14-2-1-5-19-10-14/h1-5,8,10,13,20H,6-7,9,11H2.
What are the key properties of 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 360.87 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66796732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).