1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C19H27F3N2O4S — CID 155832442

IUPAC1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)C1COC2(CCN(C(=O)Cc3cccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-3-18(2)14-12-17(21-13-14)6-8-19(9-7-17)16(20)11-15-5-4-10-22-15;3-2(4,5)1(6)7/h4-5,10,14H,3,6-9,11-13H2,1-2H3;(H,6,7)
InChIKeyVHUYUOSLAAMEAM-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.03
Rot. Bonds4

About 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832442) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155832442
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)C1COC2(CCN(C(=O)Cc3cccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-3-18(2)14-12-17(21-13-14)6-8-19(9-7-17)16(20)11-15-5-4-10-22-15;3-2(4,5)1(6)7/h4-5,10,14H,3,6-9,11-13H2,1-2H3;(H,6,7)
InChIKeyVHUYUOSLAAMEAM-UHFFFAOYSA-N
XLogP3.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CCN(C)C1COC2(CCN(C(=O)Cc3cccs3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VHUYUOSLAAMEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-3-18(2)14-12-17(21-13-14)6-8-19(9-7-17)16(20)11-15-5-4-10-22-15;3-2(4,5)1(6)7/h4-5,10,14H,3,6-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).