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'}

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

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

Launch Full Analysis

Related Compounds

2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
2-[2-[4-(10H-thieno[3,2-c][1]benzazepin-4-yl)piperazin-1-yl]ethoxy]ethanol
CID 10833054
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
2-[2-[4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
CID 70876181
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)ethoxy]ethanol
CID 45254090
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 118221715
2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol
CID 130282232
bis(5H-benzo[b][1,4]benzothiazepin-6-one);2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methane;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;2-(2-piperazin-1-ylethoxy)ethanol
CID 162224009
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CID 25176893
methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
CID 24955619
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol
CID 45256788

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).