3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide

C26H36N8O4S — CID 57395166

About 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide

3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide (PubChem CID 57395166) has the molecular formula C26H36N8O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
• PubChem CID: 57395166
• Molecular Formula: C26H36N8O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.26
• IUPAC Name: 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
• SMILES: CCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1ccccc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C26H36N8O4S/c1-5-38-22-16-20(33-14-12-32(4)13-15-33)10-11-21(22)29-25-30-24(27)31-34(25)26(35)28-17-19-8-6-7-9-23(19)39(36,37)18(2)3/h6-11,16,18H,5,12-15,17H2,1-4H3,(H,28,35)(H3,27,29,30,31)
• InChIKey: IRTPUYZJAPDBQO-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 147.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?

The IUPAC name of 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide (CID 57395166) is 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide.

What is the SMILES notation for 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?

The canonical SMILES for 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide is CCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1ccccc1S(=O)(=O)C(C)C.

What is the InChIKey of 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?

The InChIKey is IRTPUYZJAPDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O4S/c1-5-38-22-16-20(33-14-12-32(4)13-15-33)10-11-21(22)29-25-30-24(27)31-34(25)26(35)28-17-19-8-6-7-9-23(19)39(36,37)18(2)3/h6-11,16,18H,5,12-15,17H2,1-4H3,(H,28,35)(H3,27,29,30,31).

What are the key properties of 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide?

3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 57395166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).