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

C24H26Cl2N6O3S — CID 71450031

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

N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 71450031) has the molecular formula C24H26Cl2N6O3S and a molecular weight of 549.48 g/mol. Its IUPAC name is N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 71450031
• Molecular Formula: C24H26Cl2N6O3S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.12
• IUPAC Name: N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• SMILES: CCNCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl
• InChI: InChI=1S/C24H26Cl2N6O3S/c1-4-28-12-19(33)30-22-17(25)9-14(10-18(22)26)11-29-24(27)31-23(34)20-13(2)36-32-21(20)15-5-7-16(35-3)8-6-15/h5-10,28H,4,11-12H2,1-3H3,(H,30,33)(H3,27,29,31,34)
• InChIKey: BXIPBXZWXSYZNQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 130.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 71450031) is N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is CCNCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl.

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

The InChIKey is BXIPBXZWXSYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O3S/c1-4-28-12-19(33)30-22-17(25)9-14(10-18(22)26)11-29-24(27)31-23(34)20-13(2)36-32-21(20)15-5-7-16(35-3)8-6-15/h5-10,28H,4,11-12H2,1-3H3,(H,30,33)(H3,27,29,31,34).

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

N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 549.48 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3,5-dichloro-4-[[2-(ethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71450031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).