6-[(benzothiazol-6-yl-methyl)-amino]-7-chloro-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine

HCID 86629633

Basic information

Standard SMILES
O=C(N1CCc2ccc(Cl)c(NCc3ccc4ncsc4c3)c2CC1)C(F)(F)F
InChIKey
JXAIZZIFFGIOGK-UHFFFAOYSA-N
Molecular formula
C20H17ClF3N3OS
Average molar mass
439.9 g/mol

Names & identifiers

Preferred name
6-[(benzothiazol-6-yl-methyl)-amino]-7-chloro-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
IUPAC
1-[6-(1,3-benzothiazol-6-ylmethylamino)-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

Names & synonyms

6-[(benzothiazol-6-yl-methyl)-amino]-7-chloro-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL5076716-[(benzothiazol-6-yl-methyl)-amino]-7-chloro-3-(2,2,2-trifluoro acetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Database identifiers

PubChem CID
86629633

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
73.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
3
Heavy atoms
29

Related reactions

3 records

Linked notes

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