3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid

C27H33F3N6O3S — CID 162621744

About 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid

3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 162621744) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 162621744
• Molecular Formula: C27H33F3N6O3S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid
• SMILES: CN1CCN(CCCNc2ncc(C(=O)O)s2)CC1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1N
• InChI: InChI=1S/C15H13F3N2O.C12H20N4O2S/c1-9-5-6-10(7-13(9)19)14(21)20-12-4-2-3-11(8-12)15(16,17)18;1-15-5-7-16(8-6-15)4-2-3-13-12-14-9-10(19-12)11(17)18/h2-8H,19H2,1H3,(H,20,21);9H,2-8H2,1H3,(H,13,14)(H,17,18)
• InChIKey: OQJHRJZCLABTBP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 123.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid (CID 162621744) is 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid is CN1CCN(CCCNc2ncc(C(=O)O)s2)CC1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1N.

What is the InChIKey of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is OQJHRJZCLABTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O.C12H20N4O2S/c1-9-5-6-10(7-13(9)19)14(21)20-12-4-2-3-11(8-12)15(16,17)18;1-15-5-7-16(8-6-15)4-2-3-13-12-14-9-10(19-12)11(17)18/h2-8H,19H2,1H3,(H,20,21);9H,2-8H2,1H3,(H,13,14)(H,17,18).

What are the key properties of 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid?

3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 578.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162621744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).