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

C33H33Cl2FN6OS — CID 142631725

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide (PubChem CID 142631725) has the molecular formula C33H33Cl2FN6OS and a molecular weight of 651.64 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide
• PubChem CID: 142631725
• Molecular Formula: C33H33Cl2FN6OS
• Molecular Weight: 651.64 g/mol
• Exact Mass: 650.18
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1ccc(F)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H33Cl2FN6OS/c1-3-22(2)30(40-31(43)15-28-17-38-21-42(28)18-24-9-7-23(16-37)8-10-24)20-41(19-25-5-4-6-29(34)32(25)35)33(44)39-27-13-11-26(36)12-14-27/h4-14,17,21-22,30H,3,15,18-20H2,1-2H3,(H,39,44)(H,40,43)/t22-,30+/m0/s1
• InChIKey: PGNHFTYUIPPVKR-SMSORMJASA-N
• XLogP: 7.22
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	7.22
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-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide (CID 142631725) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide is CC[C@H](C)[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,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide?

The InChIKey is PGNHFTYUIPPVKR-SMSORMJASA-N. The full InChI is InChI=1S/C33H33Cl2FN6OS/c1-3-22(2)30(40-31(43)15-28-17-38-21-42(28)18-24-9-7-23(16-37)8-10-24)20-41(19-25-5-4-6-29(34)32(25)35)33(44)39-27-13-11-26(36)12-14-27/h4-14,17,21-22,30H,3,15,18-20H2,1-2H3,(H,39,44)(H,40,43)/t22-,30+/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide has a molecular weight of 651.64 g/mol, XLogP of 7.22, 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-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).