chempirical

Brexpiprazole

C25H27N3O2SCAS 913611-97-9433.57 g/mol

Open in Covalent MOL file
HOONNSN
EtherPhenolTertiary amine

Properties

Molecular formula
C25H27N3O2S
Molar mass
433.57 g/mol
Exact mass
433.1824 Da
logP
5.14Crippen estimate
Polar surface area
48.8 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
7

Identifiers

CAS number
913611-97-9
SMILES
Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
InChIKey
ZKIAIYBUSXZPLP-UHFFFAOYSA-N
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)

Weigh it out

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

Names and synonyms

6 names
  • 2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]-
  • 7-[4-(4-Benzo[b]thien-4-yl-1-piperazinyl)butoxy]-2(1H)-quinolinone
  • OPC 34712
  • 7-[4-(4-(Benzo[b]thien-4-yl)-piperazin-1-yl)butoxy]-1H-quinolin-2-one
  • Rexulti
  • Rxulti

Work with Brexpiprazole

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

Dehydroaripiprazole129722-25-440 % similar Aripiprazole129722-12-937 % similar 4,4′-(1,3-Propanediyldi-4,1-piperazinediyl)bis[7-chloroquinoline]4085-31-833 % similar Piperaquine phosphate85547-56-431 % similar 2-Quinolone59-31-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook