4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile

C21H31N3OS — CID 118662035

About 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile

4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile (PubChem CID 118662035) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

• Compound Name: 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
• PubChem CID: 118662035
• Molecular Formula: C21H31N3OS
• Molecular Weight: 373.57 g/mol
• Exact Mass: 373.22
• IUPAC Name: 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
• SMILES: CN(C)C1(c2cccs2)CCC2(CC1)CC(=O)N(CCC(C)(C)C#N)C2
• InChI: InChI=1S/C21H31N3OS/c1-19(2,15-22)11-12-24-16-20(14-18(24)25)7-9-21(10-8-20,23(3)4)17-6-5-13-26-17/h5-6,13H,7-12,14,16H2,1-4H3
• InChIKey: UMSADMLVVIQZOF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?

The IUPAC name of 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile (CID 118662035) is 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile.

What is the SMILES notation for 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?

The canonical SMILES for 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile is CN(C)C1(c2cccs2)CCC2(CC1)CC(=O)N(CCC(C)(C)C#N)C2.

What is the InChIKey of 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?

The InChIKey is UMSADMLVVIQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-19(2,15-22)11-12-24-16-20(14-18(24)25)7-9-21(10-8-20,23(3)4)17-6-5-13-26-17/h5-6,13H,7-12,14,16H2,1-4H3.

What are the key properties of 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile?

4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile has a molecular weight of 373.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(dimethylamino)-3-oxo-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 118662035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).