3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C105H103F12N27O8S5 — CID 157286624

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 157286624) has the molecular formula C105H103F12N27O8S5 and a molecular weight of 2259.47 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 157286624
• Molecular Formula: C105H103F12N27O8S5
• Molecular Weight: 2259.47 g/mol
• Exact Mass: 2257.69
• IUPAC Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCSC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C27H28F3N7O2S.C27H27F3N6O2S.C26H24F3N7O2S2.C25H24F3N7O2S/c1-15(2)36(5)13-18-8-20(27(28,29)30)11-21(9-18)33-25(39)19-7-6-16(3)23(10-19)37-14-22(34-35-37)24-12-31-26(40-24)32-17(4)38;1-15(2)5-7-18-9-20(27(28,29)30)12-21(10-18)33-25(38)19-8-6-16(3)23(11-19)36-14-22(34-35-36)24-13-31-26(39-24)32-17(4)37;1-15-3-4-18(9-22(15)36-13-21(33-34-36)23-11-30-25(40-23)31-16(2)37)24(38)32-20-8-17(12-35-5-6-39-14-35)7-19(10-20)26(27,28)29;1-14-5-6-17(23(37)31-19-8-16(12-34(3)4)7-18(10-19)25(26,27)28)9-21(14)35-13-20(32-33-35)22-11-29-24(38-22)30-15(2)36/h6-12,14-15H,13H2,1-5H3,(H,33,39)(H,31,32,38);6,8-15H,5,7H2,1-4H3,(H,33,38)(H,31,32,37);3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,38)(H,30,31,37);5-11,13H,12H2,1-4H3,(H,31,37)(H,29,30,36)
• InChIKey: BAHQUDMBFVHYAM-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 416.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.47
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

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]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 157286624) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCSC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BAHQUDMBFVHYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S.C27H27F3N6O2S.C26H24F3N7O2S2.C25H24F3N7O2S/c1-15(2)36(5)13-18-8-20(27(28,29)30)11-21(9-18)33-25(39)19-7-6-16(3)23(10-19)37-14-22(34-35-37)24-12-31-26(40-24)32-17(4)38;1-15(2)5-7-18-9-20(27(28,29)30)12-21(10-18)33-25(38)19-8-6-16(3)23(11-19)36-14-22(34-35-36)24-13-31-26(39-24)32-17(4)37;1-15-3-4-18(9-22(15)36-13-21(33-34-36)23-11-30-25(40-23)31-16(2)37)24(38)32-20-8-17(12-35-5-6-39-14-35)7-19(10-20)26(27,28)29;1-14-5-6-17(23(37)31-19-8-16(12-34(3)4)7-18(10-19)25(26,27)28)9-21(14)35-13-20(32-33-35)22-11-29-24(38-22)30-15(2)36/h6-12,14-15H,13H2,1-5H3,(H,33,39)(H,31,32,38);6,8-15H,5,7H2,1-4H3,(H,33,38)(H,31,32,37);3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,38)(H,30,31,37);5-11,13H,12H2,1-4H3,(H,31,37)(H,29,30,36).

What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2259.47 g/mol, XLogP of 22.71, 30 rotatable bonds, 8 hydrogen bond donors, and 32 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]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157286624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).