4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

C17H17ClF2N4OS — CID 66796902

IUPAC4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCl.Fc1cc(F)c2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C17H16F2N4OS.ClH/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13;/h1-3,6-7,9,12,21H,4-5,8,10H2;1H
InChIKeyMXHSBCKYMYQTPI-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.25
Rot. Bonds4

About 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 66796902) has the molecular formula C17H17ClF2N4OS and a molecular weight of 398.87 g/mol. Its IUPAC name is 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID66796902
Molecular FormulaC17H17ClF2N4OS
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCl.Fc1cc(F)c2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIInChI=1S/C17H16F2N4OS.ClH/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13;/h1-3,6-7,9,12,21H,4-5,8,10H2;1H
InChIKeyMXHSBCKYMYQTPI-UHFFFAOYSA-N
XLogP3.25
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 66796902) is 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is Cl.Fc1cc(F)c2nc(N3CCNCC3COc3cccnc3)sc2c1.
What is the InChIKey of 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is MXHSBCKYMYQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4OS.ClH/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13;/h1-3,6-7,9,12,21H,4-5,8,10H2;1H.
What are the key properties of 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 398.87 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 66796902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).