2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile

C24H33F3N4OS — CID 142076590

About 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile

2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile (PubChem CID 142076590) has the molecular formula C24H33F3N4OS and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile.

Molecular Properties

• Compound Name: 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile
• PubChem CID: 142076590
• Molecular Formula: C24H33F3N4OS
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.23
• IUPAC Name: 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile
• SMILES: C=N/C(=C\C=C\C(F)(F)F)OCCN1CCN(CCCC(C#N)(c2cccs2)C(C)C)CC1
• InChI: InChI=1S/C24H33F3N4OS/c1-20(2)23(19-28,21-7-5-18-33-21)9-6-11-30-12-14-31(15-13-30)16-17-32-22(29-3)8-4-10-24(25,26)27/h4-5,7-8,10,18,20H,3,6,9,11-17H2,1-2H3/b10-4+,22-8+
• InChIKey: WPEOBCNPZFVUCY-CWBPBVRDSA-N
• XLogP: 5.24
• TPSA: 51.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile?

The IUPAC name of 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile (CID 142076590) is 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile.

What is the SMILES notation for 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile?

The canonical SMILES for 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile is C=N/C(=C\C=C\C(F)(F)F)OCCN1CCN(CCCC(C#N)(c2cccs2)C(C)C)CC1.

What is the InChIKey of 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile?

The InChIKey is WPEOBCNPZFVUCY-CWBPBVRDSA-N. The full InChI is InChI=1S/C24H33F3N4OS/c1-20(2)23(19-28,21-7-5-18-33-21)9-6-11-30-12-14-31(15-13-30)16-17-32-22(29-3)8-4-10-24(25,26)27/h4-5,7-8,10,18,20H,3,6,9,11-17H2,1-2H3/b10-4+,22-8+.

What are the key properties of 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile?

2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile has a molecular weight of 482.62 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-2-thiophen-2-yl-5-[4-[2-[(1E,3E)-5,5,5-trifluoro-1-(methylideneamino)penta-1,3-dienoxy]ethyl]piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 142076590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).