Molecule ID: 51035419

IUPAC Name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea

Description: The molecule is a member of the class of ureas obtained by formal condensation of the carboxy group of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamic acid with the amino group of 4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-amine. It is a member of ureas, a N-arylimidazole, a member of 1,3-thiazoles and a benzyl ether.

SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(O)=Nc2nc(CCOCc3ccccc3)cs2)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][Branch1][C][O][=N][C][=N][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring2][C]

InChI: InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 5.9