3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid

C19H18F3N7O4S — CID 118278718

About 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid

3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid (PubChem CID 118278718) has the molecular formula C19H18F3N7O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
• PubChem CID: 118278718
• Molecular Formula: C19H18F3N7O4S
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.11
• IUPAC Name: 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
• SMILES: Cc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCCNC(=O)O)nc1
• InChI: InChI=1S/C19H18F3N7O4S/c1-10-15(17(34-29-10)28-13-9-23-8-12(27-13)19(20,21)22)16(30)26-11-3-4-14(25-7-11)33-6-2-5-24-18(31)32/h3-4,7-9,24H,2,5-6H2,1H3,(H,26,30)(H,27,28)(H,31,32)
• InChIKey: BSDNJRRDXMKVRT-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 151.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
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 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?

The IUPAC name of 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid (CID 118278718) is 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid.

What is the SMILES notation for 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?

The canonical SMILES for 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid is Cc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCCNC(=O)O)nc1.

What is the InChIKey of 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?

The InChIKey is BSDNJRRDXMKVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O4S/c1-10-15(17(34-29-10)28-13-9-23-8-12(27-13)19(20,21)22)16(30)26-11-3-4-14(25-7-11)33-6-2-5-24-18(31)32/h3-4,7-9,24H,2,5-6H2,1H3,(H,26,30)(H,27,28)(H,31,32).

What are the key properties of 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?

3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid has a molecular weight of 497.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid is sourced from PubChem (CID 118278718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).