1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O5S — CID 155847721

IUPAC1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CN(Cc3ccsc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-13(18)17-4-5-19-12-15(11-17)10-16(3-6-20-15)8-14-2-7-21-9-14;3-2(4,5)1(6)7/h2,7,9H,3-6,8,10-12H2,1H3;(H,6,7)
InChIKeyYHSYVCVVJLRYOM-UHFFFAOYSA-N
MW424.44 g/mol
LogP1.83
Rot. Bonds2

About 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847721) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155847721
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CN(Cc3ccsc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3S.C2HF3O2/c1-13(18)17-4-5-19-12-15(11-17)10-16(3-6-20-15)8-14-2-7-21-9-14;3-2(4,5)1(6)7/h2,7,9H,3-6,8,10-12H2,1H3;(H,6,7)
InChIKeyYHSYVCVVJLRYOM-UHFFFAOYSA-N
XLogP1.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131650230
1-[4-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155856728
1-[(6R)-4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 97372386
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
[2-methyl-4-(thiophen-3-ylmethyl)morpholin-2-yl]-morpholin-4-ylmethanone
CID 110268314
N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 118747259
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374524
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155856191
1-[(6S)-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97495173
2-(2-fluorophenyl)-1-[4-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 131889584

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155847721) is 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOCC2(CN(Cc3ccsc3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YHSYVCVVJLRYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.C2HF3O2/c1-13(18)17-4-5-19-12-15(11-17)10-16(3-6-20-15)8-14-2-7-21-9-14;3-2(4,5)1(6)7/h2,7,9H,3-6,8,10-12H2,1H3;(H,6,7).
What are the key properties of 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 424.44 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).