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

C23H29N3O3S — CID 10764960

IUPAC2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3S/c27-14-16-29-18-17-28-15-13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,27H,9-18H2
InChIKeyJWFSUEASTFEYFJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.87
Rot. Bonds8

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

2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol (PubChem CID 10764960) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol
PubChem CID10764960
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3S/c27-14-16-29-18-17-28-15-13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,27H,9-18H2
InChIKeyJWFSUEASTFEYFJ-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol (CID 10764960) is 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol is OCCOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol?
The InChIKey is JWFSUEASTFEYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-14-16-29-18-17-28-15-13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,27H,9-18H2.
What are the key properties of 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol?
2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol has a molecular weight of 427.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol is sourced from PubChem (CID 10764960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).