(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

C19H25F3N2O3S — CID 155869669

IUPAC(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CC2(CCN(C(=O)/C=C/c3cccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2OS.C2HF3O2/c1-18(2)14-12-17(13-14)7-9-19(10-8-17)16(20)6-5-15-4-3-11-21-15;3-2(4,5)1(6)7/h3-6,11,14H,7-10,12-13H2,1-2H3;(H,6,7)/b6-5+;
InChIKeyUOJREYQDTFYGKU-IPZCTEOASA-N
MW418.48 g/mol
LogP3.73
Rot. Bonds3

About (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155869669) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID155869669
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CC2(CCN(C(=O)/C=C/c3cccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2OS.C2HF3O2/c1-18(2)14-12-17(13-14)7-9-19(10-8-17)16(20)6-5-15-4-3-11-21-15;3-2(4,5)1(6)7/h3-6,11,14H,7-10,12-13H2,1-2H3;(H,6,7)/b6-5+;
InChIKeyUOJREYQDTFYGKU-IPZCTEOASA-N
XLogP3.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
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1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
CID 90565555
(E)-1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-2-ylprop-2-en-1-one
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(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
CID 90350161
[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
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1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
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ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 155869669) is (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is CN(C)C1CC2(CCN(C(=O)/C=C/c3cccs3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UOJREYQDTFYGKU-IPZCTEOASA-N. The full InChI is InChI=1S/C17H24N2OS.C2HF3O2/c1-18(2)14-12-17(13-14)7-9-19(10-8-17)16(20)6-5-15-4-3-11-21-15;3-2(4,5)1(6)7/h3-6,11,14H,7-10,12-13H2,1-2H3;(H,6,7)/b6-5+;.
What are the key properties of (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
(E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).