1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 118743060

IUPAC1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-21-10-8-19-9-11-22-14-17(19)4-6-18(7-5-17)16(20)13-15-3-2-12-23-15;3-2(4,5)1(6)7/h2-3,12H,4-11,13-14H2,1H3;(H,6,7)
InChIKeyMPPAWUJMCPLWGR-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.26
Rot. Bonds5

About 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743060) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743060
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-21-10-8-19-9-11-22-14-17(19)4-6-18(7-5-17)16(20)13-15-3-2-12-23-15;3-2(4,5)1(6)7/h2-3,12H,4-11,13-14H2,1H3;(H,6,7)
InChIKeyMPPAWUJMCPLWGR-UHFFFAOYSA-N
XLogP2.26
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone
CID 97491862
1-[1-(2-Methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone
CID 97491874
1-[1-(Cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone
CID 97491883
1-[4-[(2,6-Dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53562535
[9-(2-Methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742303
1-[1-(Cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743039
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)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743061
1-[4-[(5-Methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743508
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127021883
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023705

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is COCCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPPAWUJMCPLWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-21-10-8-19-9-11-22-14-17(19)4-6-18(7-5-17)16(20)13-15-3-2-12-23-15;3-2(4,5)1(6)7/h2-3,12H,4-11,13-14H2,1H3;(H,6,7).
What are the key properties of 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).