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

C17H18N4OS — CID 59671531

IUPAC2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESc1cncc(OCC2CNCCN2c2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N4OS/c1-2-6-16-15(5-1)20-17(23-16)21-9-8-19-10-13(21)12-22-14-4-3-7-18-11-14/h1-7,11,13,19H,8-10,12H2
InChIKeyYCCSQHDGXCCVDQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.55
Rot. Bonds4

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

2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 59671531) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID59671531
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESc1cncc(OCC2CNCCN2c2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N4OS/c1-2-6-16-15(5-1)20-17(23-16)21-9-8-19-10-13(21)12-22-14-4-3-7-18-11-14/h1-7,11,13,19H,8-10,12H2
InChIKeyYCCSQHDGXCCVDQ-UHFFFAOYSA-N
XLogP2.55
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.55
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]-1,3-benzothiazole?
The IUPAC name of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (CID 59671531) is 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is c1cncc(OCC2CNCCN2c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is YCCSQHDGXCCVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-6-16-15(5-1)20-17(23-16)21-9-8-19-10-13(21)12-22-14-4-3-7-18-11-14/h1-7,11,13,19H,8-10,12H2.
What are the key properties of 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 326.42 g/mol, XLogP of 2.55, 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]-1,3-benzothiazole is sourced from PubChem (CID 59671531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).