2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

C23H30F3N9O2S — CID 90480415

About 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 90480415) has the molecular formula C23H30F3N9O2S and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 90480415
• Molecular Formula: C23H30F3N9O2S
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(CN(C)C)nc3C)[C@H](C)C2)cn1
• InChI: InChI=1S/C23H30F3N9O2S/c1-6-37-22-27-9-16(10-28-22)19-20(38-21(30-19)23(24,25)26)33-7-8-34(14(2)11-33)18(36)13-35-15(3)29-17(31-35)12-32(4)5/h9-10,14H,6-8,11-13H2,1-5H3/t14-/m1/s1
• InChIKey: JPPFHYIJBZIPQA-CQSZACIVSA-N
• XLogP: 2.72
• TPSA: 105.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (CID 90480415) is 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(CN(C)C)nc3C)[C@H](C)C2)cn1.

What is the InChIKey of 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is JPPFHYIJBZIPQA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H30F3N9O2S/c1-6-37-22-27-9-16(10-28-22)19-20(38-21(30-19)23(24,25)26)33-7-8-34(14(2)11-33)18(36)13-35-15(3)29-17(31-35)12-32(4)5/h9-10,14H,6-8,11-13H2,1-5H3/t14-/m1/s1.

What are the key properties of 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 553.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90480415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).