2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C32H37N7O4S — CID 155544145

About 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide

2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 155544145) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 155544145
• Molecular Formula: C32H37N7O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.26
• IUPAC Name: 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(/C(N)=N/c2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)cc1
• InChI: InChI=1S/C32H37N7O4S/c1-38-21-24(35-29(33)23-9-11-25(42-2)12-10-23)20-26(38)30(40)37-32-36-28(27(44-32)13-8-22-6-4-3-5-7-22)31(41)34-14-15-39-16-18-43-19-17-39/h3-7,9-12,20-21H,8,13-19H2,1-2H3,(H2,33,35)(H,34,41)(H,36,37,40)
• InChIKey: XDUWMXVYYFPIMG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 136.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 155544145) is 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide is COc1ccc(/C(N)=N/c2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)cc1.

What is the InChIKey of 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is XDUWMXVYYFPIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-38-21-24(35-29(33)23-9-11-25(42-2)12-10-23)20-26(38)30(40)37-32-36-28(27(44-32)13-8-22-6-4-3-5-7-22)31(41)34-14-15-39-16-18-43-19-17-39/h3-7,9-12,20-21H,8,13-19H2,1-2H3,(H2,33,35)(H,34,41)(H,36,37,40).

What are the key properties of 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide?

2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 615.76 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155544145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).