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

C32H32Cl2N6O2S — CID 142631452

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide (PubChem CID 142631452) has the molecular formula C32H32Cl2N6O2S and a molecular weight of 635.62 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide
• PubChem CID: 142631452
• Molecular Formula: C32H32Cl2N6O2S
• Molecular Weight: 635.62 g/mol
• Exact Mass: 634.17
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide
• SMILES: CC[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccccc1OC)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C32H32Cl2N6O2S/c1-3-25(37-30(41)15-26-17-36-21-40(26)18-23-13-11-22(16-35)12-14-23)20-39(19-24-7-6-8-27(33)31(24)34)32(43)38-28-9-4-5-10-29(28)42-2/h4-14,17,21,25H,3,15,18-20H2,1-2H3,(H,37,41)(H,38,43)/t25-/m0/s1
• InChIKey: ZFXAZZGUDOGHDU-VWLOTQADSA-N
• XLogP: 6.45
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	6.45
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-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide (CID 142631452) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide is CC[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccccc1OC)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-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide?

The InChIKey is ZFXAZZGUDOGHDU-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32Cl2N6O2S/c1-3-25(37-30(41)15-26-17-36-21-40(26)18-23-13-11-22(16-35)12-14-23)20-39(19-24-7-6-8-27(33)31(24)34)32(43)38-28-9-4-5-10-29(28)42-2/h4-14,17,21,25H,3,15,18-20H2,1-2H3,(H,37,41)(H,38,43)/t25-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide has a molecular weight of 635.62 g/mol, XLogP of 6.45, 12 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-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 142631452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).