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

C17H17N3S — CID 11369918

IUPAC6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKeyJLOAJISUHPIQOX-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.13
Rot. Bonds

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

6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 11369918) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID11369918
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKeyJLOAJISUHPIQOX-UHFFFAOYSA-N
XLogP3.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 11369918) is 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is JLOAJISUHPIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2.
What are the key properties of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 295.41 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 11369918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).