N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C23H23Cl2N5O6S — CID 71451853

About N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71451853) has the molecular formula C23H23Cl2N5O6S and a molecular weight of 568.44 g/mol. Its IUPAC name is N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 71451853
• Molecular Formula: C23H23Cl2N5O6S
• Molecular Weight: 568.44 g/mol
• Exact Mass: 567.07
• IUPAC Name: N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c2)cc1
• InChI: InChI=1S/C23H23Cl2N5O6S/c1-12-19(20(30-36-12)14-4-6-15(35-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-37(3,33)34/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32)
• InChIKey: KTCHVMAKPPIYNP-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 165.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71451853) is N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c2)cc1.

What is the InChIKey of N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is KTCHVMAKPPIYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O6S/c1-12-19(20(30-36-12)14-4-6-15(35-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-37(3,33)34/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32).

What are the key properties of N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 568.44 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3,5-dichloro-4-[(2-methylsulfonylacetyl)amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71451853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).