4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile

C21H31N3OS — CID 118661969

IUPAC4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile
SMILESCN(C)C1(c2cccs2)CCC2(CCN(C(=O)CC(C)(C)C#N)C2)CC1
InChIInChI=1S/C21H31N3OS/c1-19(2,15-22)14-18(25)24-12-11-20(16-24)7-9-21(10-8-20,23(3)4)17-6-5-13-26-17/h5-6,13H,7-12,14,16H2,1-4H3
InChIKeyQAQCBLWNFHNCRM-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.24
Rot. Bonds4

About 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile

4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile (PubChem CID 118661969) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile
PubChem CID118661969
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile
SMILESCN(C)C1(c2cccs2)CCC2(CCN(C(=O)CC(C)(C)C#N)C2)CC1
InChIInChI=1S/C21H31N3OS/c1-19(2,15-22)14-18(25)24-12-11-20(16-24)7-9-21(10-8-20,23(3)4)17-6-5-13-26-17/h5-6,13H,7-12,14,16H2,1-4H3
InChIKeyQAQCBLWNFHNCRM-UHFFFAOYSA-N
XLogP4.24
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile?
The IUPAC name of 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile (CID 118661969) is 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile is CN(C)C1(c2cccs2)CCC2(CCN(C(=O)CC(C)(C)C#N)C2)CC1.
What is the InChIKey of 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile?
The InChIKey is QAQCBLWNFHNCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-19(2,15-22)14-18(25)24-12-11-20(16-24)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)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile?
4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile has a molecular weight of 373.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 118661969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).