N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

C25H26Cl2N6O3S — CID 71450032

About N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 71450032) has the molecular formula C25H26Cl2N6O3S and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 71450032
• Molecular Formula: C25H26Cl2N6O3S
• Molecular Weight: 561.50 g/mol
• Exact Mass: 560.12
• IUPAC Name: N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• SMILES: COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
• InChI: InChI=1S/C25H26Cl2N6O3S/c1-14-21(22(32-37-14)16-4-6-17(36-2)7-5-16)24(35)31-25(28)29-12-15-10-18(26)23(19(27)11-15)30-20(34)13-33-8-3-9-33/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,30,34)(H3,28,29,31,35)
• InChIKey: ONJQQUAGPQLJGS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
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'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 71450032) is N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1.

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

The InChIKey is ONJQQUAGPQLJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O3S/c1-14-21(22(32-37-14)16-4-6-17(36-2)7-5-16)24(35)31-25(28)29-12-15-10-18(26)23(19(27)11-15)30-20(34)13-33-8-3-9-33/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,30,34)(H3,28,29,31,35).

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

N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3,5-dichlorophenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71450032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).