N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C22H16F3N3O2S — CID 50806855

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 50806855) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 50806855
• Molecular Formula: C22H16F3N3O2S
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.09
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)c3cccn(Cc4ccc(C(F)(F)F)cc4)c3=O)sc2c1
• InChI: InChI=1S/C22H16F3N3O2S/c1-13-4-9-17-18(11-13)31-21(26-17)27-19(29)16-3-2-10-28(20(16)30)12-14-5-7-15(8-6-14)22(23,24)25/h2-11H,12H2,1H3,(H,26,27,29)
• InChIKey: RRDYNOKZJFWGGM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 50806855) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is Cc1ccc2nc(NC(=O)c3cccn(Cc4ccc(C(F)(F)F)cc4)c3=O)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is RRDYNOKZJFWGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-13-4-9-17-18(11-13)31-21(26-17)27-19(29)16-3-2-10-28(20(16)30)12-14-5-7-15(8-6-14)22(23,24)25/h2-11H,12H2,1H3,(H,26,27,29).

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 50806855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).