[1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate

C25H25F3N4O4S2 — CID 70033553

About [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate

[1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 70033553) has the molecular formula C25H25F3N4O4S2 and a molecular weight of 566.63 g/mol. Its IUPAC name is [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 70033553
• Molecular Formula: C25H25F3N4O4S2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.13
• IUPAC Name: [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCCC(COC(=O)C(F)(F)F)C4)c3)cs2)c(C)s1
• InChI: InChI=1S/C25H25F3N4O4S2/c1-14-18(9-20(38-14)22(29)30)23-31-19(13-37-23)16-5-2-6-17(8-16)35-12-21(33)32-7-3-4-15(10-32)11-36-24(34)25(26,27)28/h2,5-6,8-9,13,15H,3-4,7,10-12H2,1H3,(H3,29,30)
• InChIKey: QACTWJBEEMWYGP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 118.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate (CID 70033553) is [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCCC(COC(=O)C(F)(F)F)C4)c3)cs2)c(C)s1.

What is the InChIKey of [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is QACTWJBEEMWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S2/c1-14-18(9-20(38-14)22(29)30)23-31-19(13-37-23)16-5-2-6-17(8-16)35-12-21(33)32-7-3-4-15(10-32)11-36-24(34)25(26,27)28/h2,5-6,8-9,13,15H,3-4,7,10-12H2,1H3,(H3,29,30).

What are the key properties of [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?

[1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 566.63 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 70033553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).