2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C33H38F3N7O2S — CID 58366366

About 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366366) has the molecular formula C33H38F3N7O2S and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 58366366
• Molecular Formula: C33H38F3N7O2S
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.28
• IUPAC Name: 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(CCCN3CCOCC3)s2)nn1
• InChI: InChI=1S/C33H38F3N7O2S/c1-23-5-6-24(17-30(44)25-18-26(33(34,35)36)20-27(19-25)42-10-8-40(2)9-11-42)16-29(23)43-22-28(38-39-43)31-21-37-32(46-31)4-3-7-41-12-14-45-15-13-41/h5-6,16,18-22H,3-4,7-15,17H2,1-2H3
• InChIKey: GLKWJYFDJWGRDP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366366) is 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(CCCN3CCOCC3)s2)nn1.

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

The InChIKey is GLKWJYFDJWGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O2S/c1-23-5-6-24(17-30(44)25-18-26(33(34,35)36)20-27(19-25)42-10-8-40(2)9-11-42)16-29(23)43-22-28(38-39-43)31-21-37-32(46-31)4-3-7-41-12-14-45-15-13-41/h5-6,16,18-22H,3-4,7-15,17H2,1-2H3.

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

2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 653.78 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).