2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride

C21H26ClN3O4S — CID 175673836

IUPAC2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride
SMILESCl.O=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21
InChIInChI=1S/C21H25N3O4S.ClH/c25-14-16-28-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)29(26,27)20-8-4-2-6-18(20)22-21;/h1-8,25H,9-16H2;1H
InChIKeyLFQYWFYVYZVUEX-UHFFFAOYSA-N
MW451.98 g/mol
LogP1.96
Rot. Bonds5

About 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride

2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride (PubChem CID 175673836) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride
PubChem CID175673836
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride
SMILESCl.O=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21
InChIInChI=1S/C21H25N3O4S.ClH/c25-14-16-28-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)29(26,27)20-8-4-2-6-18(20)22-21;/h1-8,25H,9-16H2;1H
InChIKeyLFQYWFYVYZVUEX-UHFFFAOYSA-N
XLogP1.96
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?
The IUPAC name of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride (CID 175673836) is 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?
The canonical SMILES for 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride is Cl.O=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21.
What is the InChIKey of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?
The InChIKey is LFQYWFYVYZVUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S.ClH/c25-14-16-28-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)29(26,27)20-8-4-2-6-18(20)22-21;/h1-8,25H,9-16H2;1H.
What are the key properties of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?
2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride has a molecular weight of 451.98 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 175673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).