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

C29H41N5O3S — CID 125344076

IUPAC2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(CCOCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)CC1
InChIInChI=1S/C29H41N5O3S/c35-20-24-37-23-19-32-11-9-31(10-12-32)17-21-36-22-18-33-13-15-34(16-14-33)29-25-5-1-3-7-27(25)38-28-8-4-2-6-26(28)30-29/h1-8,35H,9-24H2
InChIKeyPESRGEMGJWNEAU-UHFFFAOYSA-N
MW539.75 g/mol
LogP2.49
Rot. Bonds11

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

2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 125344076) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
PubChem CID125344076
Molecular FormulaC29H41N5O3S
Molecular Weight539.75 g/mol
Exact Mass539.29
IUPAC Name2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(CCOCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)CC1
InChIInChI=1S/C29H41N5O3S/c35-20-24-37-23-19-32-11-9-31(10-12-32)17-21-36-22-18-33-13-15-34(16-14-33)29-25-5-1-3-7-27(25)38-28-8-4-2-6-26(28)30-29/h1-8,35H,9-24H2
InChIKeyPESRGEMGJWNEAU-UHFFFAOYSA-N
XLogP2.49
TPSA64.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-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;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-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
2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide
CID 138111268
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
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
CID 90739751

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol (CID 125344076) is 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(CCOCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)CC1.
What is the InChIKey of 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is PESRGEMGJWNEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3S/c35-20-24-37-23-19-32-11-9-31(10-12-32)17-21-36-22-18-33-13-15-34(16-14-33)29-25-5-1-3-7-27(25)38-28-8-4-2-6-26(28)30-29/h1-8,35H,9-24H2.
What are the key properties of 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 539.75 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 125344076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).