2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate

C23H27N3O3S — CID 69489517

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCN1CCN(c2cccc3c2C=Nc2ccccc2S3)CC1
InChIInChI=1S/C23H27N3O3S/c1-18(27)29-16-15-28-14-13-25-9-11-26(12-10-25)21-6-4-8-22-19(21)17-24-20-5-2-3-7-23(20)30-22/h2-8,17H,9-16H2,1H3
InChIKeyCXNGBLKCFFCWEU-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.60
Rot. Bonds7

About 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate

2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate (PubChem CID 69489517) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate
PubChem CID69489517
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate
SMILESCC(=O)OCCOCCN1CCN(c2cccc3c2C=Nc2ccccc2S3)CC1
InChIInChI=1S/C23H27N3O3S/c1-18(27)29-16-15-28-14-13-25-9-11-26(12-10-25)21-6-4-8-22-19(21)17-24-20-5-2-3-7-23(20)30-22/h2-8,17H,9-16H2,1H3
InChIKeyCXNGBLKCFFCWEU-UHFFFAOYSA-N
XLogP3.60
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate (CID 69489517) is 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate is CC(=O)OCCOCCN1CCN(c2cccc3c2C=Nc2ccccc2S3)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate?
The InChIKey is CXNGBLKCFFCWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-18(27)29-16-15-28-14-13-25-9-11-26(12-10-25)21-6-4-8-22-19(21)17-24-20-5-2-3-7-23(20)30-22/h2-8,17H,9-16H2,1H3.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate?
2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate has a molecular weight of 425.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate is sourced from PubChem (CID 69489517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).