1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile

C21H31N3S — CID 118662038

IUPAC1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile
SMILESCN(C)C1(c2cccs2)CCC2(CCN(CCC3(C#N)CC3)C2)CC1
InChIInChI=1S/C21H31N3S/c1-23(2)21(18-4-3-15-25-18)9-7-20(8-10-21)12-14-24(17-20)13-11-19(16-22)5-6-19/h3-4,15H,5-14,17H2,1-2H3
InChIKeyVSMMOOMYSRKERB-UHFFFAOYSA-N
MW357.57 g/mol
LogP4.46
Rot. Bonds5

About 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile

1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile (PubChem CID 118662038) has the molecular formula C21H31N3S and a molecular weight of 357.57 g/mol. Its IUPAC name is 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile
PubChem CID118662038
Molecular FormulaC21H31N3S
Molecular Weight357.57 g/mol
Exact Mass357.22
IUPAC Name1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile
SMILESCN(C)C1(c2cccs2)CCC2(CCN(CCC3(C#N)CC3)C2)CC1
InChIInChI=1S/C21H31N3S/c1-23(2)21(18-4-3-15-25-18)9-7-20(8-10-21)12-14-24(17-20)13-11-19(16-22)5-6-19/h3-4,15H,5-14,17H2,1-2H3
InChIKeyVSMMOOMYSRKERB-UHFFFAOYSA-N
XLogP4.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile (CID 118662038) is 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile is CN(C)C1(c2cccs2)CCC2(CCN(CCC3(C#N)CC3)C2)CC1.
What is the InChIKey of 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile?
The InChIKey is VSMMOOMYSRKERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3S/c1-23(2)21(18-4-3-15-25-18)9-7-20(8-10-21)12-14-24(17-20)13-11-19(16-22)5-6-19/h3-4,15H,5-14,17H2,1-2H3.
What are the key properties of 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile?
1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile has a molecular weight of 357.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]ethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 118662038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).