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

C18H19N3S — CID 16105

IUPAC6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKeySFMINLHQDVFHIR-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.48
Rot. Bonds

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

6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 16105) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID16105
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKeySFMINLHQDVFHIR-UHFFFAOYSA-N
XLogP3.48
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-methylpiperazin-1-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

Related Compounds

Quetiapine
CID 5002
Clotiapine
CID 16351
Norquetiapine
CID 11369918
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
CID 10807021
Metiapine
CID 22047
4-(2-Chlorodibenzo(bf)(1,4)thiazepin-11-yl)piperazine
CID 6453497
Isoclothiapine
CID 9928073
2-{2-[4-(7-Fluoro-dibenzo[b,f][1,4]thiazepin-11-yl)-piperazin-1-yl]-ethoxy}-ethanol
CID 10811052
6-[4-(2,3-Dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10596975
6-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10619728
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
3-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-2-methoxypropan-1-ol
CID 10810004

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 16105) is 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is SFMINLHQDVFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 309.44 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 16105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).