3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C26H26F3N7O3S — CID 58366490

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366490) has the molecular formula C26H26F3N7O3S and a molecular weight of 573.60 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 58366490
• Molecular Formula: C26H26F3N7O3S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.18
• IUPAC Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1c(CN(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C26H26F3N7O3S/c1-14-6-7-16(9-21(14)36-13-20(33-34-36)22-11-30-25(40-22)31-15(2)37)24(38)32-18-8-17(12-35(3)4)23(39-5)19(10-18)26(27,28)29/h6-11,13H,12H2,1-5H3,(H,32,38)(H,30,31,37)
• InChIKey: IFZZCOJIGLFOPN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366490) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F.

What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is IFZZCOJIGLFOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3S/c1-14-6-7-16(9-21(14)36-13-20(33-34-36)22-11-30-25(40-22)31-15(2)37)24(38)32-18-8-17(12-35(3)4)23(39-5)19(10-18)26(27,28)29/h6-11,13H,12H2,1-5H3,(H,32,38)(H,30,31,37).

What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 573.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).