8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

C17H16ClN3S — CID 6453497

IUPAC8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESClc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1S2
InChIInChI=1S/C17H16ClN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChIKeyNYXDYIWPZMXTPA-UHFFFAOYSA-N
MW329.86 g/mol
LogP3.79
Rot. Bonds

About 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 6453497) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID6453497
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESClc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1S2
InChIInChI=1S/C17H16ClN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChIKeyNYXDYIWPZMXTPA-UHFFFAOYSA-N
XLogP3.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 6453497) is 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1S2.
What is the InChIKey of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is NYXDYIWPZMXTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2.
What are the key properties of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 329.86 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 6453497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).