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

C18H25F3N2O4S — CID 118743043

IUPAC1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-2-18-9-10-20-13-16(18)5-7-17(8-6-16)15(19)12-14-4-3-11-21-14;3-2(4,5)1(6)7/h3-4,11H,2,5-10,12-13H2,1H3;(H,6,7)
InChIKeyGHVHCYIHLGWHIC-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.64
Rot. Bonds3

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

1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743043) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743043
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-2-18-9-10-20-13-16(18)5-7-17(8-6-16)15(19)12-14-4-3-11-21-14;3-2(4,5)1(6)7/h3-4,11H,2,5-10,12-13H2,1H3;(H,6,7)
InChIKeyGHVHCYIHLGWHIC-UHFFFAOYSA-N
XLogP2.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[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-[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-ethyl-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-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 118743043) is 1-(1-ethyl-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-ethyl-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-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GHVHCYIHLGWHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-2-18-9-10-20-13-16(18)5-7-17(8-6-16)15(19)12-14-4-3-11-21-14;3-2(4,5)1(6)7/h3-4,11H,2,5-10,12-13H2,1H3;(H,6,7).
What are the key properties of 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).