1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone

C19H19N3OS — CID 44546073

IUPAC1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H19N3OS/c1-14(23)21-10-12-22(13-11-21)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)20-19/h2-9H,10-13H2,1H3
InChIKeyHXDQJFMZTKIQQN-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.39
Rot. Bonds

About 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone

1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone (PubChem CID 44546073) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
PubChem CID44546073
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H19N3OS/c1-14(23)21-10-12-22(13-11-21)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)20-19/h2-9H,10-13H2,1H3
InChIKeyHXDQJFMZTKIQQN-UHFFFAOYSA-N
XLogP3.39
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 68537476
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
CID 71151783
2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 16756126
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 71151705
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123386151
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
CID 123466795
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
CID 71151764
methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
CID 24955619

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone (CID 44546073) is 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone is CC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
The InChIKey is HXDQJFMZTKIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-14(23)21-10-12-22(13-11-21)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)20-19/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone has a molecular weight of 337.45 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 44546073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).