6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

C17H17ClF2N4OS — CID 66796614

IUPAC6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCl.Fc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1F
InChIInChI=1S/C17H16F2N4OS.ClH/c18-13-3-4-14-16(15(13)19)25-17(22-14)23-7-6-21-8-11(23)10-24-12-2-1-5-20-9-12;/h1-5,9,11,21H,6-8,10H2;1H/t11-;/m1./s1
InChIKeyNGSOUKRMKLUMEA-RFVHGSKJSA-N
MW398.87 g/mol
LogP3.25
Rot. Bonds4

About 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 66796614) has the molecular formula C17H17ClF2N4OS and a molecular weight of 398.87 g/mol. Its IUPAC name is 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID66796614
Molecular FormulaC17H17ClF2N4OS
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCl.Fc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1F
InChIInChI=1S/C17H16F2N4OS.ClH/c18-13-3-4-14-16(15(13)19)25-17(22-14)23-7-6-21-8-11(23)10-24-12-2-1-5-20-9-12;/h1-5,9,11,21H,6-8,10H2;1H/t11-;/m1./s1
InChIKeyNGSOUKRMKLUMEA-RFVHGSKJSA-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

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 66796614) is 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is Cl.Fc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1F.
What is the InChIKey of 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is NGSOUKRMKLUMEA-RFVHGSKJSA-N. The full InChI is InChI=1S/C17H16F2N4OS.ClH/c18-13-3-4-14-16(15(13)19)25-17(22-14)23-7-6-21-8-11(23)10-24-12-2-1-5-20-9-12;/h1-5,9,11,21H,6-8,10H2;1H/t11-;/m1./s1.
What are the key properties of 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
6,7-difluoro-2-[(2R)-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 6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 66796614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).