3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C26H26F3N5OS — CID 24863036

About 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24863036) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 24863036
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1
• InChI: InChI=1S/C26H26F3N5OS/c1-17-3-4-19(13-18(17)6-8-22-15-31-25(30)36-22)24(35)32-21-7-5-20(23(14-21)26(27,28)29)16-34-11-9-33(2)10-12-34/h3-5,7,13-15H,9-12,16H2,1-2H3,(H2,30,31)(H,32,35)
• InChIKey: MLNZIBYCRWGHKS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 24863036) is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1.

What is the InChIKey of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is MLNZIBYCRWGHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-17-3-4-19(13-18(17)6-8-22-15-31-25(30)36-22)24(35)32-21-7-5-20(23(14-21)26(27,28)29)16-34-11-9-33(2)10-12-34/h3-5,7,13-15H,9-12,16H2,1-2H3,(H2,30,31)(H,32,35).

What are the key properties of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24863036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).