2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

C38H43BrN6O2S2 — CID 159057395

IUPAC2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESOCCBr.OCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C19H21N3OS.C17H17N3S.C2H5BrO/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19;1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;3-1-2-4/h1-8,23H,9-14H2;1-8,18H,9-12H2;4H,1-2H2
InChIKeyJYAIMMURMBCPTB-UHFFFAOYSA-N
MW759.84 g/mol
LogP6.35
Rot. Bonds3

About 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 159057395) has the molecular formula C38H43BrN6O2S2 and a molecular weight of 759.84 g/mol. Its IUPAC name is 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID159057395
Molecular FormulaC38H43BrN6O2S2
Molecular Weight759.84 g/mol
Exact Mass758.21
IUPAC Name2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESOCCBr.OCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C19H21N3OS.C17H17N3S.C2H5BrO/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19;1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;3-1-2-4/h1-8,23H,9-14H2;1-8,18H,9-12H2;4H,1-2H2
InChIKeyJYAIMMURMBCPTB-UHFFFAOYSA-N
XLogP6.35
TPSA86.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.84
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine with MolForge

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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
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
2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol
CID 57347703
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 16756126
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123386151
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 71151836
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 71151787
[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
CID 10717286
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 91439010
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 159057395) is 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is OCCBr.OCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is JYAIMMURMBCPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS.C17H17N3S.C2H5BrO/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19;1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;3-1-2-4/h1-8,23H,9-14H2;1-8,18H,9-12H2;4H,1-2H2.
What are the key properties of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 759.84 g/mol, XLogP of 6.35, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 159057395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).