2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide

C24H23F3N4O5S2 — CID 135354066

About 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 135354066) has the molecular formula C24H23F3N4O5S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 135354066
• Molecular Formula: C24H23F3N4O5S2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.11
• IUPAC Name: 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCCCO
• InChI: InChI=1S/C24H23F3N4O5S2/c1-16-21(22(33)30-38(34,35)13-3-2-12-32)29-23(37-16)31(19-8-4-17(14-28)5-9-19)15-18-6-10-20(11-7-18)36-24(25,26)27/h4-11,32H,2-3,12-13,15H2,1H3,(H,30,33)
• InChIKey: VJLXAYJQVHUQCK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 132.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 135354066) is 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCCCO.

What is the InChIKey of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is VJLXAYJQVHUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5S2/c1-16-21(22(33)30-38(34,35)13-3-2-12-32)29-23(37-16)31(19-8-4-17(14-28)5-9-19)15-18-6-10-20(11-7-18)36-24(25,26)27/h4-11,32H,2-3,12-13,15H2,1H3,(H,30,33).

What are the key properties of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135354066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).