5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C21H25F3N4O5S — CID 18549918

About 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18549918) has the molecular formula C21H25F3N4O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18549918
• Molecular Formula: C21H25F3N4O5S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CCC(O)C3)c2C(=O)O)c(F)c1F
• InChI: InChI=1S/C21H25F3N4O5S/c1-11-8-14(22)13(17(24)16(11)23)10-33-18-15(20(30)31)19(34-27-18)26-21(32)25-5-2-3-6-28-7-4-12(29)9-28/h8,12,29H,2-7,9-10H2,1H3,(H,30,31)(H2,25,26,32)
• InChIKey: JLMJHAYNEGRHSM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 124.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18549918) is 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CCC(O)C3)c2C(=O)O)c(F)c1F.

What is the InChIKey of 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The InChIKey is JLMJHAYNEGRHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O5S/c1-11-8-14(22)13(17(24)16(11)23)10-33-18-15(20(30)31)19(34-27-18)26-21(32)25-5-2-3-6-28-7-4-12(29)9-28/h8,12,29H,2-7,9-10H2,1H3,(H,30,31)(H2,25,26,32).

What are the key properties of 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).