2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

C20H15F3N4OS2 — CID 145326794

About 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 145326794) has the molecular formula C20H15F3N4OS2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
• PubChem CID: 145326794
• Molecular Formula: C20H15F3N4OS2
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.06
• IUPAC Name: 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
• SMILES: CSNC(=O)c1nc(N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)cc2)sc1C
• InChI: InChI=1S/C20H15F3N4OS2/c1-11-18(19(28)26-29-2)25-20(30-11)27(15-5-3-12(9-24)4-6-15)10-13-7-14(21)8-16(22)17(13)23/h3-8H,10H2,1-2H3,(H,26,28)
• InChIKey: FLXYFIDXSXIMKY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 145326794) is 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is CSNC(=O)c1nc(N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)cc2)sc1C.

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

The InChIKey is FLXYFIDXSXIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS2/c1-11-18(19(28)26-29-2)25-20(30-11)27(15-5-3-12(9-24)4-6-15)10-13-7-14(21)8-16(22)17(13)23/h3-8H,10H2,1-2H3,(H,26,28).

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

2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145326794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).