3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine

C19H19ClN2S — CID 11602602

IUPAC3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCC(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H19ClN2S/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19/h2-7,12-13H,8-11H2,1H3
InChIKeyFUTIPHNZRWDREX-UHFFFAOYSA-N
MW342.89 g/mol
LogP5.27
Rot. Bonds1

About 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine

3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine (PubChem CID 11602602) has the molecular formula C19H19ClN2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine
PubChem CID11602602
Molecular FormulaC19H19ClN2S
Molecular Weight342.89 g/mol
Exact Mass342.10
IUPAC Name3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCC(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H19ClN2S/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19/h2-7,12-13H,8-11H2,1H3
InChIKeyFUTIPHNZRWDREX-UHFFFAOYSA-N
XLogP5.27
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.89
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-6-(1-methylpiperidin-4-yl)benzo[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 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine (CID 11602602) is 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine is CN1CCC(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is FUTIPHNZRWDREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2S/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine?
3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 342.89 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 11602602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).