2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide

C33H34F3N7OS — CID 142631453

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide (PubChem CID 142631453) has the molecular formula C33H34F3N7OS and a molecular weight of 633.74 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
• PubChem CID: 142631453
• Molecular Formula: C33H34F3N7OS
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.25
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
• SMILES: C[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccc(N(C)C)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H34F3N7OS/c1-23(39-31(44)16-29-18-38-22-43(29)20-25-10-8-24(17-37)9-11-25)19-42(21-26-6-4-5-7-30(26)33(34,35)36)32(45)40-27-12-14-28(15-13-27)41(2)3/h4-15,18,22-23H,16,19-21H2,1-3H3,(H,39,44)(H,40,45)/t23-/m0/s1
• InChIKey: PMBJEUHJOXHERW-QHCPKHFHSA-N
• XLogP: 5.83
• TPSA: 89.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide (CID 142631453) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide is C[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccc(N(C)C)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is PMBJEUHJOXHERW-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H34F3N7OS/c1-23(39-31(44)16-29-18-38-22-43(29)20-25-10-8-24(17-37)9-11-25)19-42(21-26-6-4-5-7-30(26)33(34,35)36)32(45)40-27-12-14-28(15-13-27)41(2)3/h4-15,18,22-23H,16,19-21H2,1-3H3,(H,39,44)(H,40,45)/t23-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide has a molecular weight of 633.74 g/mol, XLogP of 5.83, 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-[(2S)-1-[[4-(dimethylamino)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide is sourced from PubChem (CID 142631453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).