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

C26H29ClN6O3S — CID 24764598

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

N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 24764598) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3-chloro-5-methylphenyl]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-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 24764598
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
• SMILES: COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
• InChI: InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35)
• InChIKey: MAZOCELXDHAJLH-UHFFFAOYSA-N
• XLogP: 3.98
• 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	541.08
LogP ≤ 5	3.98
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-chloro-5-methylphenyl]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-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 24764598) is N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3-chloro-5-methylphenyl]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-chloro-5-methylphenyl]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-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)CN3CCC3)c(Cl)c2)cc1.

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

The InChIKey is MAZOCELXDHAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35).

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

N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 541.08 g/mol, XLogP of 3.98, 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-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 24764598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).