3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C₂₀H₂₉F₃N₆O₃S — CID 154888370

About 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154888370) has the molecular formula C₂₀H₂₉F₃N₆O₃S and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 154888370
• Molecular Formula: C₂₀H₂₉F₃N₆O₃S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.20
• IUPAC Name: 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(N)(CC)c1cn(CC2CCCN(C(=O)Nc3ccsc3)C2)nn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N6OS.C2HF3O2/c1-3-18(19,4-2)16-12-24(22-21-16)11-14-6-5-8-23(10-14)17(25)20-15-7-9-26-13-15;3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11,19H2,1-2H3,(H,20,25);(H,6,7)
• InChIKey: PAOOEERADCBWAQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154888370) is 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is CCC(N)(CC)c1cn(CC2CCCN(C(=O)Nc3ccsc3)C2)nn1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PAOOEERADCBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS.C2HF3O2/c1-3-18(19,4-2)16-12-24(22-21-16)11-14-6-5-8-23(10-14)17(25)20-15-7-9-26-13-15;3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11,19H2,1-2H3,(H,20,25);(H,6,7).

What are the key properties of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154888370 — identifiers, structure, computed properties (public domain)

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