3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H25F3N2O4S — CID 155834421

IUPAC3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3csc(C)n3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-3-18-14-8-15(19-10-14)4-6-17(7-5-15)9-13-11-20-12(2)16-13;3-2(4,5)1(6)7/h11,14H,3-10H2,1-2H3;(H,6,7)
InChIKeyUHXZKTCIRQKUKE-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.24
Rot. Bonds4

About 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155834421) has the molecular formula C17H25F3N2O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155834421
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3csc(C)n3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-3-18-14-8-15(19-10-14)4-6-17(7-5-15)9-13-11-20-12(2)16-13;3-2(4,5)1(6)7/h11,14H,3-10H2,1-2H3;(H,6,7)
InChIKeyUHXZKTCIRQKUKE-UHFFFAOYSA-N
XLogP3.24
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742784
3-(Cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744651
4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
4-[[8-(Cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745720
(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021418
(4aS,8R,8aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021489
(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021578
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021770
4-[[8-(Cyclobutylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824950
3-Ethoxy-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828251
8-(Cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832732
2-Methyl-4-[(7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155834391

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155834421) is 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(Cc3csc(C)n3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is UHXZKTCIRQKUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2HF3O2/c1-3-18-14-8-15(19-10-14)4-6-17(7-5-15)9-13-11-20-12(2)16-13;3-2(4,5)1(6)7/h11,14H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 410.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).