5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid

C24H20F3N3O3S — CID 58964759

About 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid

5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid (PubChem CID 58964759) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid
• PubChem CID: 58964759
• Molecular Formula: C24H20F3N3O3S
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.12
• IUPAC Name: 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C24H20F3N3O3S/c25-24(26,27)18-8-6-16(7-9-18)15-30(23-29-20-4-1-2-5-21(20)34-23)10-3-11-33-19-12-17(22(31)32)13-28-14-19/h1-2,4-9,12-14H,3,10-11,15H2,(H,31,32)
• InChIKey: ORVRFKWWVUVLDS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid (CID 58964759) is 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid is O=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)c1.

What is the InChIKey of 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?

The InChIKey is ORVRFKWWVUVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c25-24(26,27)18-8-6-16(7-9-18)15-30(23-29-20-4-1-2-5-21(20)34-23)10-3-11-33-19-12-17(22(31)32)13-28-14-19/h1-2,4-9,12-14H,3,10-11,15H2,(H,31,32).

What are the key properties of 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid?

5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid has a molecular weight of 487.50 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 58964759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).