2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide

C22H30N4O3S — CID 14696541

About 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide

2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide (PubChem CID 14696541) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide.

Molecular Properties

• Compound Name: 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
• PubChem CID: 14696541
• Molecular Formula: C22H30N4O3S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.20
• IUPAC Name: 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
• SMILES: CN1CCN(Cc2ccnc(OC/C=C/CNC(=O)CSCc3ccco3)c2)CC1
• InChI: InChI=1S/C22H30N4O3S/c1-25-9-11-26(12-10-25)16-19-6-8-24-22(15-19)29-13-3-2-7-23-21(27)18-30-17-20-5-4-14-28-20/h2-6,8,14-15H,7,9-13,16-18H2,1H3,(H,23,27)/b3-2+
• InChIKey: YKRCZLGDIWJKDB-NSCUHMNNSA-N
• XLogP: 2.41
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?

The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide (CID 14696541) is 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide.

What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?

The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide is CN1CCN(Cc2ccnc(OC/C=C/CNC(=O)CSCc3ccco3)c2)CC1.

What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?

The InChIKey is YKRCZLGDIWJKDB-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-25-9-11-26(12-10-25)16-19-6-8-24-22(15-19)29-13-3-2-7-23-21(27)18-30-17-20-5-4-14-28-20/h2-6,8,14-15H,7,9-13,16-18H2,1H3,(H,23,27)/b3-2+.

What are the key properties of 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?

2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide is sourced from PubChem (CID 14696541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).