6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine

C21H25N3O2S — CID 118985273

IUPAC6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine
SMILESc1ccc2c(c1)N=C(OCCOCCN1CCNCC1)c1ccccc1S2
InChIInChI=1S/C21H25N3O2S/c1-3-7-19-17(5-1)21(23-18-6-2-4-8-20(18)27-19)26-16-15-25-14-13-24-11-9-22-10-12-24/h1-8,22H,9-16H2
InChIKeyJOUBMNXJVBXVPH-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.17
Rot. Bonds6

About 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine

6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine (PubChem CID 118985273) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine
PubChem CID118985273
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine
SMILESc1ccc2c(c1)N=C(OCCOCCN1CCNCC1)c1ccccc1S2
InChIInChI=1S/C21H25N3O2S/c1-3-7-19-17(5-1)21(23-18-6-2-4-8-20(18)27-19)26-16-15-25-14-13-24-11-9-22-10-12-24/h1-8,22H,9-16H2
InChIKeyJOUBMNXJVBXVPH-UHFFFAOYSA-N
XLogP3.17
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.17
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

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-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
CID 90739751
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;methanamine;propane
CID 145486654
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
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine
CID 2298410
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-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 159057395
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-ylpiperazin-1-yl)ethoxy]ethanol;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 68818321

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine (CID 118985273) is 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine is c1ccc2c(c1)N=C(OCCOCCN1CCNCC1)c1ccccc1S2.
What is the InChIKey of 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine?
The InChIKey is JOUBMNXJVBXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-7-19-17(5-1)21(23-18-6-2-4-8-20(18)27-19)26-16-15-25-14-13-24-11-9-22-10-12-24/h1-8,22H,9-16H2.
What are the key properties of 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine?
6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine has a molecular weight of 383.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-piperazin-1-ylethoxy)ethoxy]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 118985273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).