5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C22H29F3N4O5S — CID 18550514

About 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550514) has the molecular formula C22H29F3N4O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550514
• Molecular Formula: C22H29F3N4O5S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.18
• IUPAC Name: 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCCCC(O)CN(C)C)c2C(=O)O)c(F)c1F
• InChI: InChI=1S/C22H29F3N4O5S/c1-12-9-15(23)14(18(25)17(12)24)11-34-19-16(21(31)32)20(35-28-19)27-22(33)26-8-6-4-5-7-13(30)10-29(2)3/h9,13,30H,4-8,10-11H2,1-3H3,(H,31,32)(H2,26,27,33)
• InChIKey: WJPNFWPSBMQVCU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 124.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.75
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-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550514) is 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCCC(O)CN(C)C)c2C(=O)O)c(F)c1F.

What is the InChIKey of 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The InChIKey is WJPNFWPSBMQVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O5S/c1-12-9-15(23)14(18(25)17(12)24)11-34-19-16(21(31)32)20(35-28-19)27-22(33)26-8-6-4-5-7-13(30)10-29(2)3/h9,13,30H,4-8,10-11H2,1-3H3,(H,31,32)(H2,26,27,33).

What are the key properties of 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 518.56 g/mol, XLogP of 3.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).