chempirical

Quetiapine

C21H25N3O2SCAS 111974-69-7383.51 g/mol

Open in Covalent MOL file
HOONNNS
AlcoholAmidineEtherSulfideTertiary amine

Properties

Molecular formula
C21H25N3O2S
Molar mass
383.51 g/mol
Exact mass
383.1667 Da
Melting point
172–173 °C
logP
2.86Crippen estimate
Polar surface area
48.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
5

Identifiers

CAS number
111974-69-7
SMILES
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey
URKOMYMAXPYINW-UHFFFAOYSA-N
InChI
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

Weigh it out

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

Names and synonyms

5 names
  • Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-
  • Dibenzo[b,f][1,4]thiazepine, ethanol deriv.
  • 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol
  • Ketipinor
  • Seronia

Work with Quetiapine

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

Quetiapine fumarate111974-72-283 % similar Norquetiapine5747-48-860 % similar 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride111974-74-457 % similar Dibenzo[B,F][1,4]thiazepin-11(10H)-one3159-07-742 % similar 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol3733-63-942 % similar Hydroxydiethylphenamine13073-96-640 % similar 11-Chlorodibenzo[B,F][1,4]thiazepine13745-86-338 % similar (±)-Hydroxyzine68-88-237 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook