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

C37H37FN6OS — CID 142631565

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide (PubChem CID 142631565) has the molecular formula C37H37FN6OS and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide
• PubChem CID: 142631565
• Molecular Formula: C37H37FN6OS
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.27
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide
• SMILES: CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=S)Nc1ccc(F)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C37H37FN6OS/c1-3-26(2)35(42-36(45)19-33-21-40-25-44(33)22-28-13-11-27(20-39)12-14-28)24-43(37(46)41-32-17-15-31(38)16-18-32)23-30-9-6-8-29-7-4-5-10-34(29)30/h4-18,21,25-26,35H,3,19,22-24H2,1-2H3,(H,41,46)(H,42,45)/t26-,35+/m0/s1
• InChIKey: WVKFBSILDYELRK-OSPAZUARSA-N
• XLogP: 7.07
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	7.07
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-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide (CID 142631565) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide is CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)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-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide?

The InChIKey is WVKFBSILDYELRK-OSPAZUARSA-N. The full InChI is InChI=1S/C37H37FN6OS/c1-3-26(2)35(42-36(45)19-33-21-40-25-44(33)22-28-13-11-27(20-39)12-14-28)24-43(37(46)41-32-17-15-31(38)16-18-32)23-30-9-6-8-29-7-4-5-10-34(29)30/h4-18,21,25-26,35H,3,19,22-24H2,1-2H3,(H,41,46)(H,42,45)/t26-,35+/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide has a molecular weight of 632.81 g/mol, XLogP of 7.07, 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-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).