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

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide (PubChem CID 142631807) has the molecular formula C28H32Cl2N6OS and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide
PubChem CID	142631807
Molecular Formula	C28H32Cl2N6OS
Molecular Weight	571.58 g/mol
Exact Mass	570.17
IUPAC Name	2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide
SMILES	CCCNC(=S)N(Cc1cccc(Cl)c1Cl)C[C@H](CC)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChI	InChI=1S/C28H32Cl2N6OS/c1-3-12-33-28(38)35(17-22-6-5-7-25(29)27(22)30)18-23(4-2)34-26(37)13-24-15-32-19-36(24)16-21-10-8-20(14-31)9-11-21/h5-11,15,19,23H,3-4,12-13,16-18H2,1-2H3,(H,33,38)(H,34,37)/t23-/m0/s1
InChIKey	ZWEZNQAXDRVGCR-QHCPKHFHSA-N
XLogP	5.33
TPSA	85.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide (CID 142631807) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)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-(propylcarbamothioyl)amino]butan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide is CCCNC(=S)N(Cc1cccc(Cl)c1Cl)C[C@H](CC)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-(propylcarbamothioyl)amino]butan-2-yl]acetamide?

The InChIKey is ZWEZNQAXDRVGCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32Cl2N6OS/c1-3-12-33-28(38)35(17-22-6-5-7-25(29)27(22)30)18-23(4-2)34-26(37)13-24-15-32-19-36(24)16-21-10-8-20(14-31)9-11-21/h5-11,15,19,23H,3-4,12-13,16-18H2,1-2H3,(H,33,38)(H,34,37)/t23-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide has a molecular weight of 571.58 g/mol, XLogP of 5.33, 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)-1-[(2,3-dichlorophenyl)methyl-(propylcarbamothioyl)amino]butan-2-yl]acetamide is sourced from PubChem (CID 142631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).