4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C25H26N6O2S2 — CID 3771552

About 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 3771552) has the molecular formula C25H26N6O2S2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
• PubChem CID: 3771552
• Molecular Formula: C25H26N6O2S2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.16
• IUPAC Name: 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
• SMILES: N#CC1=C(SCSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)NC(=O)C(C#N)C12CCCCC2
• InChI: InChI=1S/C25H26N6O2S2/c26-11-16-20(32)30-22(18(13-28)24(16)7-3-1-4-8-24)34-15-35-23-19(14-29)25(9-5-2-6-10-25)17(12-27)21(33)31-23/h16-17H,1-10,15H2,(H,30,32)(H,31,33)
• InChIKey: YXEMIKSHNJYRHE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 153.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

The IUPAC name of 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 3771552) is 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

What is the SMILES notation for 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

The canonical SMILES for 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is N#CC1=C(SCSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)NC(=O)C(C#N)C12CCCCC2.

What is the InChIKey of 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

The InChIKey is YXEMIKSHNJYRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S2/c26-11-16-20(32)30-22(18(13-28)24(16)7-3-1-4-8-24)34-15-35-23-19(14-29)25(9-5-2-6-10-25)17(12-27)21(33)31-23/h16-17H,1-10,15H2,(H,30,32)(H,31,33).

What are the key properties of 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 506.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3771552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).