Molecule ID: 24772043

IUPAC Name: 4-tert-butyl-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

Description: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)pentanoic acid with the aromatic amino group of N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide. It has a role as an antineoplastic agent, a Sir2 inhibitor and a p53 activator. It is a monocarboxylic acid amide, a member of thioureas and a tertiary amino compound.

SMILES: CN(C)CCCCC(=O)Nc1ccc(N=C(S)N=C(O)c2ccc(C(C)(C)C)cc2)cc1

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

InChI: InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 5.1