N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide

C42H45F4N7O3S2 — CID 164705229

About N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide

N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide (PubChem CID 164705229) has the molecular formula C42H45F4N7O3S2 and a molecular weight of 835.99 g/mol. Its IUPAC name is N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
• PubChem CID: 164705229
• Molecular Formula: C42H45F4N7O3S2
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.30
• IUPAC Name: N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
• SMILES: Cc1ncsc1-c1ccc(C(N)CC(=O)NCCCCCCCCCNC(=O)c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)cc1
• InChI: InChI=1S/C42H45F4N7O3S2/c1-26-37(58-25-51-26)28-13-11-27(12-14-28)35(48)23-36(54)49-19-9-7-5-4-6-8-10-20-50-38(55)32-18-17-31(22-34(32)43)53-40(57)52(39(56)41(53,2)3)30-16-15-29(24-47)33(21-30)42(44,45)46/h11-18,21-22,25,35H,4-10,19-20,23,48H2,1-3H3,(H,49,54)(H,50,55)
• InChIKey: MQQSRLAGYSOHGJ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 144.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

The IUPAC name of N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide (CID 164705229) is N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

The canonical SMILES for N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide is Cc1ncsc1-c1ccc(C(N)CC(=O)NCCCCCCCCCNC(=O)c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)cc1.

What is the InChIKey of N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

The InChIKey is MQQSRLAGYSOHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F4N7O3S2/c1-26-37(58-25-51-26)28-13-11-27(12-14-28)35(48)23-36(54)49-19-9-7-5-4-6-8-10-20-50-38(55)32-18-17-31(22-34(32)43)53-40(57)52(39(56)41(53,2)3)30-16-15-29(24-47)33(21-30)42(44,45)46/h11-18,21-22,25,35H,4-10,19-20,23,48H2,1-3H3,(H,49,54)(H,50,55).

What are the key properties of N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide has a molecular weight of 835.99 g/mol, XLogP of 8.73, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 164705229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).