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

C28H31F3N6OS — CID 54129876

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide (PubChem CID 54129876) has the molecular formula C28H31F3N6OS and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
• PubChem CID: 54129876
• Molecular Formula: C28H31F3N6OS
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
• SMILES: CCCNC(=S)N(C(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N6OS/c1-3-12-35-27(39)37(20(2)15-33-16-23-6-4-5-7-25(23)28(29,30)31)26(38)13-24-17-34-19-36(24)18-22-10-8-21(14-32)9-11-22/h4-11,17,19-20,33H,3,12-13,15-16,18H2,1-2H3,(H,35,39)/t20-/m0/s1
• InChIKey: NTPGGRAIWSDBIO-FQEVSTJZSA-N
• XLogP: 4.66
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide (CID 54129876) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide is CCCNC(=S)N(C(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CNCc1ccccc1C(F)(F)F.

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

The InChIKey is NTPGGRAIWSDBIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31F3N6OS/c1-3-12-35-27(39)37(20(2)15-33-16-23-6-4-5-7-25(23)28(29,30)31)26(38)13-24-17-34-19-36(24)18-22-10-8-21(14-32)9-11-22/h4-11,17,19-20,33H,3,12-13,15-16,18H2,1-2H3,(H,35,39)/t20-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide has a molecular weight of 556.66 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide is sourced from PubChem (CID 54129876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).