2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride

C20H27ClN4OS — CID 21116285

IUPAC2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCN(CCCN2c3ccccc3Sc3cccnc32)CC1
InChIInChI=1S/C20H26N4OS.ClH/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24;/h1-3,5-8,25H,4,9-16H2;1H
InChIKeyVGYCFAGKTGBWJD-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.11
Rot. Bonds6

About 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride

2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride (PubChem CID 21116285) has the molecular formula C20H27ClN4OS and a molecular weight of 406.98 g/mol. Its IUPAC name is 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
PubChem CID21116285
Molecular FormulaC20H27ClN4OS
Molecular Weight406.98 g/mol
Exact Mass406.16
IUPAC Name2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCN(CCCN2c3ccccc3Sc3cccnc32)CC1
InChIInChI=1S/C20H26N4OS.ClH/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24;/h1-3,5-8,25H,4,9-16H2;1H
InChIKeyVGYCFAGKTGBWJD-UHFFFAOYSA-N
XLogP3.11
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride (CID 21116285) is 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride is Cl.OCCN1CCN(CCCN2c3ccccc3Sc3cccnc32)CC1.
What is the InChIKey of 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is VGYCFAGKTGBWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS.ClH/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24;/h1-3,5-8,25H,4,9-16H2;1H.
What are the key properties of 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 21116285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).