1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one

C21H34N2O2S — CID 118661992

IUPAC1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)C(=O)N1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1
InChIInChI=1S/C21H34N2O2S/c1-19(2,16-25-5)18(24)23-13-12-20(15-23)8-10-21(11-9-20,22(3)4)17-7-6-14-26-17/h6-7,14H,8-13,15-16H2,1-5H3
InChIKeyPJSVRCLKTMWKTA-UHFFFAOYSA-N
MW378.58 g/mol
LogP3.97
Rot. Bonds5

About 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one

1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one (PubChem CID 118661992) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one
PubChem CID118661992
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)C(=O)N1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1
InChIInChI=1S/C21H34N2O2S/c1-19(2,16-25-5)18(24)23-13-12-20(15-23)8-10-21(11-9-20,22(3)4)17-7-6-14-26-17/h6-7,14H,8-13,15-16H2,1-5H3
InChIKeyPJSVRCLKTMWKTA-UHFFFAOYSA-N
XLogP3.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one (CID 118661992) is 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one is COCC(C)(C)C(=O)N1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1.
What is the InChIKey of 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The InChIKey is PJSVRCLKTMWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-19(2,16-25-5)18(24)23-13-12-20(15-23)8-10-21(11-9-20,22(3)4)17-7-6-14-26-17/h6-7,14H,8-13,15-16H2,1-5H3.
What are the key properties of 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one?
1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one has a molecular weight of 378.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(dimethylamino)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118661992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).