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

C17H19Cl2N3S — CID 19842188

IUPAC6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S.2ClH/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;2*1H
InChIKeyPZQCQHZDUIIKFU-UHFFFAOYSA-N
MW368.33 g/mol
LogP3.98
Rot. Bonds

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

6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride (PubChem CID 19842188) has the molecular formula C17H19Cl2N3S and a molecular weight of 368.33 g/mol. Its IUPAC name is 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride.

Molecular Properties

Compound Name6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
PubChem CID19842188
Molecular FormulaC17H19Cl2N3S
Molecular Weight368.33 g/mol
Exact Mass367.07
IUPAC Name6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S.2ClH/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;2*1H
InChIKeyPZQCQHZDUIIKFU-UHFFFAOYSA-N
XLogP3.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.98
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;dihydrochloride?
The IUPAC name of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride (CID 19842188) is 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride.
What is the SMILES notation for 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride?
The canonical SMILES for 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride is Cl.Cl.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride?
The InChIKey is PZQCQHZDUIIKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S.2ClH/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;2*1H.
What are the key properties of 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride?
6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride has a molecular weight of 368.33 g/mol, XLogP of 3.98, 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;dihydrochloride is sourced from PubChem (CID 19842188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).