Structure

InChI Key IFLZPECPTYCEBR-VIEYUMQNSA-N
Smile COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N2O5S
Molecular Weight 444.55
AlogP 4.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 15.71
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1725730
EPA CompTox DTXSID4045399
FDA SRS 5KN5Y9V01K
PubChem 5282484
SureChEMBL SCHEMBL218717