2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid

C₂₄H₂₇N₅O₂S — CID 10671221

About 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid

2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 10671221) has the molecular formula C₂₄H₂₇N₅O₂S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
• PubChem CID: 10671221
• Molecular Formula: C₂₄H₂₇N₅O₂S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1
• InChI: InChI=1S/C24H27N5O2S/c25-23(26)19-8-6-18(7-9-19)21-16-32-24(27-21)29(14-17-4-2-1-3-5-17)20-10-12-28(13-11-20)15-22(30)31/h1-9,16,20H,10-15H2,(H3,25,26)(H,30,31)
• InChIKey: WCTQMYKQMWXKOY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 106.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid (CID 10671221) is 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1.

What is the InChIKey of 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?

The InChIKey is WCTQMYKQMWXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c25-23(26)19-8-6-18(7-9-19)21-16-32-24(27-21)29(14-17-4-2-1-3-5-17)20-10-12-28(13-11-20)15-22(30)31/h1-9,16,20H,10-15H2,(H3,25,26)(H,30,31).

What are the key properties of 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?

2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 449.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10671221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10671221 — identifiers, structure, computed properties (public domain)

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