2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C27H29F3N4O6S3 — CID 70133560

About 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70133560) has the molecular formula C27H29F3N4O6S3 and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70133560
• Molecular Formula: C27H29F3N4O6S3
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.12
• IUPAC Name: 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)C4C(C(=O)O)CCCN4CC)c3)cs2)c(SC)s1
• InChI: InChI=1S/C25H28N4O4S3.C2HF3O2/c1-3-29-9-5-8-16(24(31)32)21(29)19(30)12-33-15-7-4-6-14(10-15)18-13-35-23(28-18)17-11-20(22(26)27)36-25(17)34-2;3-2(4,5)1(6)7/h4,6-7,10-11,13,16,21H,3,5,8-9,12H2,1-2H3,(H3,26,27)(H,31,32);(H,6,7)
• InChIKey: FJUOWWUHLWIBDL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 166.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70133560) is 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)C4C(C(=O)O)CCCN4CC)c3)cs2)c(SC)s1.

What is the InChIKey of 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FJUOWWUHLWIBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S3.C2HF3O2/c1-3-29-9-5-8-16(24(31)32)21(29)19(30)12-33-15-7-4-6-14(10-15)18-13-35-23(28-18)17-11-20(22(26)27)36-25(17)34-2;3-2(4,5)1(6)7/h4,6-7,10-11,13,16,21H,3,5,8-9,12H2,1-2H3,(H3,26,27)(H,31,32);(H,6,7).

What are the key properties of 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 658.75 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70133560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).