Molecule ID: 76958553

IUPAC Name: N-[4-[(1S)-2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine

Description: The molecule is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (S)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (R)-talarozole.

SMILES: CCC(CC)[C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1

SELFIES: [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][S][N][C][=N][C][=N][Ring1][Branch1]

InChI: InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)/t20-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.9 Ų
- LogP: 6.0