2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide

C29H33F3N6OS — CID 142631610

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide (PubChem CID 142631610) has the molecular formula C29H33F3N6OS and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide
• PubChem CID: 142631610
• Molecular Formula: C29H33F3N6OS
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.24
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide
• SMILES: CCCNC(=S)N(Cc1ccccc1C(F)(F)F)C[C@H](CC)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H33F3N6OS/c1-3-13-35-28(40)37(18-23-7-5-6-8-26(23)29(30,31)32)19-24(4-2)36-27(39)14-25-16-34-20-38(25)17-22-11-9-21(15-33)10-12-22/h5-12,16,20,24H,3-4,13-14,17-19H2,1-2H3,(H,35,40)(H,36,39)/t24-/m0/s1
• InChIKey: ZEAHKJNKZCYKMM-DEOSSOPVSA-N
• XLogP: 5.05
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide (CID 142631610) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide is CCCNC(=S)N(Cc1ccccc1C(F)(F)F)C[C@H](CC)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide?

The InChIKey is ZEAHKJNKZCYKMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33F3N6OS/c1-3-13-35-28(40)37(18-23-7-5-6-8-26(23)29(30,31)32)19-24(4-2)36-27(39)14-25-16-34-20-38(25)17-22-11-9-21(15-33)10-12-22/h5-12,16,20,24H,3-4,13-14,17-19H2,1-2H3,(H,35,40)(H,36,39)/t24-/m0/s1.

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide has a molecular weight of 570.69 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 142631610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).