2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C30H30F3N7OS — CID 58366621

About 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366621) has the molecular formula C30H30F3N7OS and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 58366621
• Molecular Formula: C30H30F3N7OS
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.22
• IUPAC Name: 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CCCN(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H30F3N7OS/c1-19-7-8-21(10-26(19)40-17-25(36-37-40)28-15-34-29(42-28)6-5-9-38(3)4)11-27(41)22-12-23(30(31,32)33)14-24(13-22)39-16-20(2)35-18-39/h7-8,10,12-18H,5-6,9,11H2,1-4H3
• InChIKey: RSJOEFHIYNSZOF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 81.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366621) is 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CCCN(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is RSJOEFHIYNSZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7OS/c1-19-7-8-21(10-26(19)40-17-25(36-37-40)28-15-34-29(42-28)6-5-9-38(3)4)11-27(41)22-12-23(30(31,32)33)14-24(13-22)39-16-20(2)35-18-39/h7-8,10,12-18H,5-6,9,11H2,1-4H3.

What are the key properties of 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 593.68 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[3-(dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).