5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C17H19F3N4O4S — CID 18550021

About 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550021) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550021
• Molecular Formula: C17H19F3N4O4S
• Molecular Weight: 432.42 g/mol
• Exact Mass: 432.11
• IUPAC Name: 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)N(C)CCCN)c2C(=O)O)c(F)c1F
• InChI: InChI=1S/C17H19F3N4O4S/c1-8-6-10(18)9(13(20)12(8)19)7-28-14-11(16(25)26)15(29-23-14)22-17(27)24(2)5-3-4-21/h6H,3-5,7,21H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: IBDIIEJSKJIJMX-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.42
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550021) is 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)N(C)CCCN)c2C(=O)O)c(F)c1F.

What is the InChIKey of 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The InChIKey is IBDIIEJSKJIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-8-6-10(18)9(13(20)12(8)19)7-28-14-11(16(25)26)15(29-23-14)22-17(27)24(2)5-3-4-21/h6H,3-5,7,21H2,1-2H3,(H,22,27)(H,25,26).

What are the key properties of 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 432.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).