2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide

C31H29Cl2FN6OS — CID 142631764

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide (PubChem CID 142631764) has the molecular formula C31H29Cl2FN6OS and a molecular weight of 623.59 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide
• PubChem CID: 142631764
• Molecular Formula: C31H29Cl2FN6OS
• Molecular Weight: 623.59 g/mol
• Exact Mass: 622.15
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide
• SMILES: CC[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(F)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C31H29Cl2FN6OS/c1-2-25(37-29(41)14-27-16-36-20-40(27)17-22-8-6-21(15-35)7-9-22)19-39(18-23-4-3-5-28(32)30(23)33)31(42)38-26-12-10-24(34)11-13-26/h3-13,16,20,25H,2,14,17-19H2,1H3,(H,37,41)(H,38,42)/t25-/m0/s1
• InChIKey: ZLCSRIYPIDDQQA-VWLOTQADSA-N
• XLogP: 6.59
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	6.59
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-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide (CID 142631764) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide is CC[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(F)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide?

The InChIKey is ZLCSRIYPIDDQQA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29Cl2FN6OS/c1-2-25(37-29(41)14-27-16-36-20-40(27)17-22-8-6-21(15-35)7-9-22)19-39(18-23-4-3-5-28(32)30(23)33)31(42)38-26-12-10-24(34)11-13-26/h3-13,16,20,25H,2,14,17-19H2,1H3,(H,37,41)(H,38,42)/t25-/m0/s1.

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide has a molecular weight of 623.59 g/mol, XLogP of 6.59, 11 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-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 142631764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).