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

C21H24ClN3O2S — CID 125304879

IUPAC2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3c(Cl)cccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H24ClN3O2S/c22-17-5-3-7-19-20(17)23-21(16-4-1-2-6-18(16)28-19)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2
InChIKeyTVIHAERMMXHQIY-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.51
Rot. Bonds5

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

2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 125304879) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID125304879
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3c(Cl)cccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H24ClN3O2S/c22-17-5-3-7-19-20(17)23-21(16-4-1-2-6-18(16)28-19)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2
InChIKeyTVIHAERMMXHQIY-UHFFFAOYSA-N
XLogP3.51
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (CID 125304879) is 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(C2=Nc3c(Cl)cccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is TVIHAERMMXHQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c22-17-5-3-7-19-20(17)23-21(16-4-1-2-6-18(16)28-19)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2.
What are the key properties of 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 417.96 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 125304879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).