N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide

C25H26F3N7O2S — CID 162544599

About N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide

N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 162544599) has the molecular formula C25H26F3N7O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 162544599
• Molecular Formula: C25H26F3N7O2S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
• SMILES: CC(=O)Nc1ncc(C2=CN(c3cc(NC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)NN2)s1
• InChI: InChI=1S/C25H26F3N7O2S/c1-14-5-6-19(31-23(37)17-7-16(12-34(3)4)8-18(9-17)25(26,27)28)10-21(14)35-13-20(32-33-35)22-11-29-24(38-22)30-15(2)36/h5-11,13,32-33H,12H2,1-4H3,(H,31,37)(H,29,30,36)
• InChIKey: QPXAFMSJDRHGKM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 101.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide (CID 162544599) is N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide is CC(=O)Nc1ncc(C2=CN(c3cc(NC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)NN2)s1.

What is the InChIKey of N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?

The InChIKey is QPXAFMSJDRHGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2S/c1-14-5-6-19(31-23(37)17-7-16(12-34(3)4)8-18(9-17)25(26,27)28)10-21(14)35-13-20(32-33-35)22-11-29-24(38-22)30-15(2)36/h5-11,13,32-33H,12H2,1-4H3,(H,31,37)(H,29,30,36).

What are the key properties of N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?

N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 545.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162544599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).