1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 118743061

IUPAC1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC12CCN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-19-9-8-17-7-5-15(17)4-6-16(12-15)14(18)11-13-3-2-10-20-13;3-2(4,5)1(6)7/h2-3,10H,4-9,11-12H2,1H3;(H,6,7)
InChIKeyISSJZCKRYDKXPC-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.25
Rot. Bonds5

About 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743061) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743061
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC12CCN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-19-9-8-17-7-5-15(17)4-6-16(12-15)14(18)11-13-3-2-10-20-13;3-2(4,5)1(6)7/h2-3,10H,4-9,11-12H2,1H3;(H,6,7)
InChIKeyISSJZCKRYDKXPC-UHFFFAOYSA-N
XLogP2.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-Methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone
CID 118743062
1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743043
1-[2-(2-Methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743053
1-[1-(2-Methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743060
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-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127022746
1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023255
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127024040
1-[3-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 132430500
(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
1-(2-Methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155829905
1-[3-[Ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155832442

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 118743061) is 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is COCCN1CCC12CCN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ISSJZCKRYDKXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-19-9-8-17-7-5-15(17)4-6-16(12-15)14(18)11-13-3-2-10-20-13;3-2(4,5)1(6)7/h2-3,10H,4-9,11-12H2,1H3;(H,6,7).
What are the key properties of 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).