(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155828423

IUPAC(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2cccs2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-3-16-18(9-7-17(21)20(18)11-12-22-2)8-5-10-19(16)14-15-6-4-13-23-15;3-2(4,5)1(6)7/h4,6,13,16H,3,5,7-12,14H2,1-2H3;(H,6,7)/t16-,18-;/m0./s1
InChIKeyFVKPEGRGNWEZQY-AKXYIILFSA-N
MW450.52 g/mol
LogP3.76
Rot. Bonds6

About (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155828423) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155828423
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2cccs2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-3-16-18(9-7-17(21)20(18)11-12-22-2)8-5-10-19(16)14-15-6-4-13-23-15;3-2(4,5)1(6)7/h4,6,13,16H,3,5,7-12,14H2,1-2H3;(H,6,7)/t16-,18-;/m0./s1
InChIKeyFVKPEGRGNWEZQY-AKXYIILFSA-N
XLogP3.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 97375554
1-Methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742309
N,N-dimethyl-2-[2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742435
N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742439
1-[1-(2-Methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743061
2-(2-Methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743505
1-Methyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118744738
N,N-dimethyl-2-[1-oxo-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118745032
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745560
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745562
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021798
(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 127022892

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155828423) is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(Cc2cccs2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FVKPEGRGNWEZQY-AKXYIILFSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-3-16-18(9-7-17(21)20(18)11-12-22-2)8-5-10-19(16)14-15-6-4-13-23-15;3-2(4,5)1(6)7/h4,6,13,16H,3,5,7-12,14H2,1-2H3;(H,6,7)/t16-,18-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).