(4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C22H24F3N5O7S — CID 162325325

About (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

(4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162325325) has the molecular formula C22H24F3N5O7S and a molecular weight of 559.52 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 162325325
• Molecular Formula: C22H24F3N5O7S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.13
• IUPAC Name: (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCC(=O)OC)CC3)s2)cc1
• InChI: InChI=1S/C20H23N5O5S.C2HF3O2/c1-29-16(26)11-23-18(27)13-6-8-25(9-7-13)20-24-10-15(31-20)19(28)30-14-4-2-12(3-5-14)17(21)22;3-2(4,5)1(6)7/h2-5,10,13H,6-9,11H2,1H3,(H3,21,22)(H,23,27);(H,6,7)
• InChIKey: CPJSHZKYPOHEGR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 185.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	1.79
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 162325325) is (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCC(=O)OC)CC3)s2)cc1.

What is the InChIKey of (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is CPJSHZKYPOHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S.C2HF3O2/c1-29-16(26)11-23-18(27)13-6-8-25(9-7-13)20-24-10-15(31-20)19(28)30-14-4-2-12(3-5-14)17(21)22;3-2(4,5)1(6)7/h2-5,10,13H,6-9,11H2,1H3,(H3,21,22)(H,23,27);(H,6,7).

What are the key properties of (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

(4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 559.52 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162325325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).