Molecule ID: 10275777

IUPAC Name: N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide

Description: The molecule is a secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of guanidines, a member of benzamides, a secondary carboxamide, a monochloropyridine and a monomethoxybenzene.

SMILES: COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(O)=Nc2ccc(Cl)cn2)c1

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

InChI: InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.6