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

C33H32Cl4N6OS — CID 142631726

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide (PubChem CID 142631726) has the molecular formula C33H32Cl4N6OS and a molecular weight of 702.54 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide
• PubChem CID: 142631726
• Molecular Formula: C33H32Cl4N6OS
• Molecular Weight: 702.54 g/mol
• Exact Mass: 700.11
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(Cl)cc1Cl)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H32Cl4N6OS/c1-3-21(2)30(40-31(44)14-26-16-39-20-43(26)17-23-9-7-22(15-38)8-10-23)19-42(18-24-5-4-6-27(35)32(24)37)33(45)41-29-12-11-25(34)13-28(29)36/h4-13,16,20-21,30H,3,14,17-19H2,1-2H3,(H,40,44)(H,41,45)/t21-,30+/m0/s1
• InChIKey: MQMYVYDXVMEEAV-URAOTHONSA-N
• XLogP: 8.39
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.54
LogP ≤ 5	8.39
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,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide (CID 142631726) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(Cl)cc1Cl)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is MQMYVYDXVMEEAV-URAOTHONSA-N. The full InChI is InChI=1S/C33H32Cl4N6OS/c1-3-21(2)30(40-31(44)14-26-16-39-20-43(26)17-23-9-7-22(15-38)8-10-23)19-42(18-24-5-4-6-27(35)32(24)37)33(45)41-29-12-11-25(34)13-28(29)36/h4-13,16,20-21,30H,3,14,17-19H2,1-2H3,(H,40,44)(H,41,45)/t21-,30+/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide has a molecular weight of 702.54 g/mol, XLogP of 8.39, 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,3S)-1-[(2,4-dichlorophenyl)carbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).