1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine

C23H22ClN3S — CID 3043144

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine
SMILESClc1ccc2c(c1)C(N1CCN(c3ccccn3)CC1)Cc1ccccc1S2
InChIInChI=1S/C23H22ClN3S/c24-18-8-9-22-19(16-18)20(15-17-5-1-2-6-21(17)28-22)26-11-13-27(14-12-26)23-7-3-4-10-25-23/h1-10,16,20H,11-15H2
InChIKeyIJFXZTRCONBYBL-UHFFFAOYSA-N
MW407.97 g/mol
LogP5.31
Rot. Bonds2

About 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine (PubChem CID 3043144) has the molecular formula C23H22ClN3S and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine
PubChem CID3043144
Molecular FormulaC23H22ClN3S
Molecular Weight407.97 g/mol
Exact Mass407.12
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine
SMILESClc1ccc2c(c1)C(N1CCN(c3ccccn3)CC1)Cc1ccccc1S2
InChIInChI=1S/C23H22ClN3S/c24-18-8-9-22-19(16-18)20(15-17-5-1-2-6-21(17)28-22)26-11-13-27(14-12-26)23-7-3-4-10-25-23/h1-10,16,20H,11-15H2
InChIKeyIJFXZTRCONBYBL-UHFFFAOYSA-N
XLogP5.31
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine 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 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine (CID 3043144) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine is Clc1ccc2c(c1)C(N1CCN(c3ccccn3)CC1)Cc1ccccc1S2.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine?
The InChIKey is IJFXZTRCONBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3S/c24-18-8-9-22-19(16-18)20(15-17-5-1-2-6-21(17)28-22)26-11-13-27(14-12-26)23-7-3-4-10-25-23/h1-10,16,20H,11-15H2.
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine has a molecular weight of 407.97 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 3043144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).