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

C30H28Cl2N6O2S — CID 142631679

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide (PubChem CID 142631679) has the molecular formula C30H28Cl2N6O2S and a molecular weight of 607.57 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide
• PubChem CID: 142631679
• Molecular Formula: C30H28Cl2N6O2S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 606.14
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide
• SMILES: COc1ccccc1NC(=S)N(CCNC(=O)Cc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl
• InChI: InChI=1S/C30H28Cl2N6O2S/c1-40-27-8-3-2-7-26(27)36-30(41)37(19-23-5-4-6-25(31)29(23)32)14-13-35-28(39)15-24-17-34-20-38(24)18-22-11-9-21(16-33)10-12-22/h2-12,17,20H,13-15,18-19H2,1H3,(H,35,39)(H,36,41)
• InChIKey: QVBADJQOTDNOIY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	5.68
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-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide (CID 142631679) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide is COc1ccccc1NC(=S)N(CCNC(=O)Cc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl.

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

The InChIKey is QVBADJQOTDNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N6O2S/c1-40-27-8-3-2-7-26(27)36-30(41)37(19-23-5-4-6-25(31)29(23)32)14-13-35-28(39)15-24-17-34-20-38(24)18-22-11-9-21(16-33)10-12-22/h2-12,17,20H,13-15,18-19H2,1H3,(H,35,39)(H,36,41).

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide has a molecular weight of 607.57 g/mol, XLogP of 5.68, 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-[2-[(2,3-dichlorophenyl)methyl-[(2-methoxyphenyl)carbamothioyl]amino]ethyl]acetamide is sourced from PubChem (CID 142631679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).