5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C25H34F3N5O5S — CID 18550509

About 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550509) has the molecular formula C25H34F3N5O5S and a molecular weight of 573.64 g/mol. Its IUPAC name is 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550509
• Molecular Formula: C25H34F3N5O5S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.22
• IUPAC Name: 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
• SMILES: O=C(NCCCCCCCN1CCN(CCO)CC1)Nc1snc(OCc2cc(F)c(F)cc2F)c1C(=O)O
• InChI: InChI=1S/C25H34F3N5O5S/c26-18-15-20(28)19(27)14-17(18)16-38-22-21(24(35)36)23(39-31-22)30-25(37)29-6-4-2-1-3-5-7-32-8-10-33(11-9-32)12-13-34/h14-15,34H,1-13,16H2,(H,35,36)(H2,29,30,37)
• InChIKey: BFYZLOZFSYYFSY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 127.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550509) is 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid is O=C(NCCCCCCCN1CCN(CCO)CC1)Nc1snc(OCc2cc(F)c(F)cc2F)c1C(=O)O.

What is the InChIKey of 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

The InChIKey is BFYZLOZFSYYFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O5S/c26-18-15-20(28)19(27)14-17(18)16-38-22-21(24(35)36)23(39-31-22)30-25(37)29-6-4-2-1-3-5-7-32-8-10-33(11-9-32)12-13-34/h14-15,34H,1-13,16H2,(H,35,36)(H2,29,30,37).

What are the key properties of 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?

5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 573.64 g/mol, XLogP of 3.52, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).