2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

C21H25N3O2S — CID 5002

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IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKeyURKOMYMAXPYINW-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.86
Rot. Bonds5

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol (PubChem CID 5002) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
PubChem CID5002
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKeyURKOMYMAXPYINW-UHFFFAOYSA-N
XLogP2.86
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mono-2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl)piperazinium-1-yl]ethoxy)ethanol trans-butenedioate
CID 6918224
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
CID 10807021
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
CID 16105
2-{2-[4-(7-Fluoro-dibenzo[b,f][1,4]thiazepin-11-yl)-piperazin-1-yl]-ethoxy}-ethanol
CID 10811052
6-[4-(2,3-Dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10596975
6-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10619728
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
Quetiapine Sulfone
CID 10788000
3-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-2-methoxypropan-1-ol
CID 10810004
6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 11795909
US8653257, 2-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 58015268
Quetiapine N-oxide
CID 29986777

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol (CID 5002) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol is OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?
The InChIKey is URKOMYMAXPYINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol has a molecular weight of 383.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol is sourced from PubChem (CID 5002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).