Dibenzo[b,f][1,4]thiazepine,11-(1-piperazinyl)-, hydrochloride (1:2)

The 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride is an organic compound with the formula C₁₇H₁₇N₃S^.2HCl. The IUPAC name of this chemical is 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine dihydrochloride. With the CAS registry number 111974-74-4, it is also named as Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2). The product's categories are Heterocyclic Compounds; Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. It is pale-yellow solid which is a metabolite of Quetiapine. In addition, it is a benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties used as an antipsychotic.

The other characteristics of 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride can be summarized as: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 52.93 Å²; (7)Flash Point: 264.3 °C; (8)Enthalpy of Vaporization: 79.96 kJ/mol; (9)Boiling Point: 513.3 °C at 760 mmHg; (10)Vapour Pressure: 6.63E-11 mmHg at 25°C; (11)Rotatable Bond Count: 1; (12)Exact Mass: 367.067674; (13)MonoIsotopic Mass: 367.067674; (14)Topological Polar Surface Area: 52.9; (15)Heavy Atom Count: 23; (16)Formal Charge: 0; (17)Complexity: 392.

People can use the following data to convert to the molecule structure. 
1. SMILES:Cl.Cl.c1cc2Sc4ccccc4/N=C(\c2cc1)N3CCNCC3
2. InChI:InChI=1/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
3. InChIKey:PZQCQHZDUIIKFU-UHFFFAOYAV
4. Std. InChI:InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
5. Std. InChIKey:PZQCQHZDUIIKFU-UHFFFAOYSA-N