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

C17H16ClN3S — CID 91439010

IUPAC4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESClc1cccc2c1N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H16ClN3S/c18-13-5-3-7-15-16(13)20-17(21-10-8-19-9-11-21)12-4-1-2-6-14(12)22-15/h1-7,19H,8-11H2
InChIKeyZKRNBDIGRJGPOV-UHFFFAOYSA-N
MW329.86 g/mol
LogP3.79
Rot. Bonds

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

4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 91439010) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID91439010
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESClc1cccc2c1N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H16ClN3S/c18-13-5-3-7-15-16(13)20-17(21-10-8-19-9-11-21)12-4-1-2-6-14(12)22-15/h1-7,19H,8-11H2
InChIKeyZKRNBDIGRJGPOV-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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 91439010) is 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is Clc1cccc2c1N=C(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is ZKRNBDIGRJGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c18-13-5-3-7-15-16(13)20-17(21-10-8-19-9-11-21)12-4-1-2-6-14(12)22-15/h1-7,19H,8-11H2.
What are the key properties of 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
4-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 4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 91439010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).