1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine

C32H44N8OS — CID 141213921

About 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine

1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine (PubChem CID 141213921) has the molecular formula C32H44N8OS and a molecular weight of 588.83 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine.

Molecular Properties

• Compound Name: 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine
• PubChem CID: 141213921
• Molecular Formula: C32H44N8OS
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.34
• IUPAC Name: 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine
• SMILES: CCCCCC1(c2cccs2)C(c2ccco2)N(c2ccc[nH]2)C(c2ccn[nH]2)(N2CCNCC2)N1N1CCCCC1
• InChI: InChI=1S/C32H44N8OS/c1-2-3-5-15-31(28-12-10-25-42-28)30(26-11-9-24-41-26)39(29-13-8-16-34-29)32(27-14-17-35-36-27,37-22-18-33-19-23-37)40(31)38-20-6-4-7-21-38/h8-14,16-17,24-25,30,33-34H,2-7,15,18-23H2,1H3,(H,35,36)
• InChIKey: QINOOGAHESHWQE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 82.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine?

The IUPAC name of 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine (CID 141213921) is 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine.

What is the SMILES notation for 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine?

The canonical SMILES for 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine is CCCCCC1(c2cccs2)C(c2ccco2)N(c2ccc[nH]2)C(c2ccn[nH]2)(N2CCNCC2)N1N1CCCCC1.

What is the InChIKey of 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine?

The InChIKey is QINOOGAHESHWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8OS/c1-2-3-5-15-31(28-12-10-25-42-28)30(26-11-9-24-41-26)39(29-13-8-16-34-29)32(27-14-17-35-36-27,37-22-18-33-19-23-37)40(31)38-20-6-4-7-21-38/h8-14,16-17,24-25,30,33-34H,2-7,15,18-23H2,1H3,(H,35,36).

What are the key properties of 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine?

1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine has a molecular weight of 588.83 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(furan-2-yl)-4-pentyl-3-piperidin-1-yl-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazolidin-2-yl]piperazine is sourced from PubChem (CID 141213921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).