1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide

C₁₆H₂₂N₂O₂S — CID 103197962

About 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide

1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 103197962) has the molecular formula C₁₆H₂₂N₂O₂S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 103197962
• Molecular Formula: C₁₆H₂₂N₂O₂S
• Molecular Weight: 306.43 g/mol
• Exact Mass: 306.14
• IUPAC Name: 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
• SMILES: CNC(=O)C1CCCN(Cc2cc(C#CCCO)cs2)C1
• InChI: InChI=1S/C16H22N2O2S/c1-17-16(20)14-6-4-7-18(10-14)11-15-9-13(12-21-15)5-2-3-8-19/h9,12,14,19H,3-4,6-8,10-11H2,1H3,(H,17,20)
• InChIKey: PBVICXVWCNADLS-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.43
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide (CID 103197962) is 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(Cc2cc(C#CCCO)cs2)C1.

What is the InChIKey of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide?

The InChIKey is PBVICXVWCNADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-17-16(20)14-6-4-7-18(10-14)11-15-9-13(12-21-15)5-2-3-8-19/h9,12,14,19H,3-4,6-8,10-11H2,1H3,(H,17,20).

What are the key properties of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide?

1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 103197962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103197962 — identifiers, structure, computed properties (public domain)

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