chempirical

11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride

C17H19Cl2N3SCAS 111974-74-4368.32 g/mol

Open in Covalent MOL file
HClHClNNNHS
AmidineSecondary amineSulfide

Properties

Molecular formula
C17H19Cl2N3S
Molar mass
368.32 g/mol
Exact mass
367.0677 Da
logP
3.98Crippen estimate
Polar surface area
27.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

Identifiers

CAS number
111974-74-4
SMILES
Cl.Cl.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIKey
PZQCQHZDUIIKFU-UHFFFAOYSA-N
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

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Names and synonyms

4 names
  • Dibenzo[B,F][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2)
  • Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, dihydrochloride
  • 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride
  • 11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride

Work with 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Norquetiapine5747-48-892 % similar Quetiapine111974-69-757 % similar Quetiapine fumarate111974-72-248 % similar 11-Chlorodibenzo[B,F][1,4]thiazepine13745-86-348 % similar Dibenzo[B,F][1,4]thiazepin-11(10H)-one3159-07-745 % similar N-Desmethylclozapine6104-71-845 % similar Amoxapine14028-44-545 % similar Benzoylpiperazine hydrochloride56227-55-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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