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

C₁₇H₁₉Cl₂N₃SCAS 111974-74-4368.32 g/mol

Open in Covalent MOL file

Amidine Secondary amine Sulfide

Properties

Molecular formula: C₁₇H₁₉Cl₂N₃S
Molar mass: 368.32 g/mol
Exact mass: 367.0677 Da
logP: 3.98Crippen estimate
Polar surface area: 27.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed62.5% of notifiers
H312 Harmful in contact with skin37.5% of notifiers
H316 Causes mild skin irritation12.5% of notifiers
H320 Causes eye irritation12.5% of notifiers
H332 Harmful if inhaled37.5% of notifiers
H413 May cause long lasting harmful effects to aquatic life12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 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
Norquetiapine 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Norquetiapine5747-48-8Free base

Similar compounds

Quetiapine dimer impurity945668-94-079 % similar Quetiapine111974-69-757 % similar O-Dibenzo[b,f][1,4]thiazepinyl Quetiapine1800608-95-055 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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