6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

C19H21N3S — CID 24740450

IUPAC6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H21N3S/c1-2-21-11-13-22(14-12-21)19-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)20-19/h3-10H,2,11-14H2,1H3
InChIKeyKUKQJNQKJWEVCE-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.87
Rot. Bonds1

About 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 24740450) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID24740450
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H21N3S/c1-2-21-11-13-22(14-12-21)19-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)20-19/h3-10H,2,11-14H2,1H3
InChIKeyKUKQJNQKJWEVCE-UHFFFAOYSA-N
XLogP3.87
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 24740450) is 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is CCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is KUKQJNQKJWEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-2-21-11-13-22(14-12-21)19-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)20-19/h3-10H,2,11-14H2,1H3.
What are the key properties of 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 323.46 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 24740450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).