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

C34H36F2N6O2S — CID 142631896

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide (PubChem CID 142631896) has the molecular formula C34H36F2N6O2S and a molecular weight of 630.77 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)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-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide
• PubChem CID: 142631896
• Molecular Formula: C34H36F2N6O2S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc(F)c1F)C(=S)Nc1ccc(OC)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C34H36F2N6O2S/c1-4-23(2)31(40-32(43)16-28-18-38-22-42(28)19-25-10-8-24(17-37)9-11-25)21-41(20-26-6-5-7-30(35)33(26)36)34(45)39-27-12-14-29(44-3)15-13-27/h5-15,18,22-23,31H,4,16,19-21H2,1-3H3,(H,39,45)(H,40,43)/t23-,31+/m0/s1
• InChIKey: HEAAIFUICMABPP-GTYOFVGBSA-N
• XLogP: 6.06
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	6.06
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,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)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-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide (CID 142631896) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)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-difluorophenyl)methyl-[(4-methoxyphenyl)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-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1cccc(F)c1F)C(=S)Nc1ccc(OC)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-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide?

The InChIKey is HEAAIFUICMABPP-GTYOFVGBSA-N. The full InChI is InChI=1S/C34H36F2N6O2S/c1-4-23(2)31(40-32(43)16-28-18-38-22-42(28)19-25-10-8-24(17-37)9-11-25)21-41(20-26-6-5-7-30(35)33(26)36)34(45)39-27-12-14-29(44-3)15-13-27/h5-15,18,22-23,31H,4,16,19-21H2,1-3H3,(H,39,45)(H,40,43)/t23-,31+/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide has a molecular weight of 630.77 g/mol, XLogP of 6.06, 13 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,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).