8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C15H19F3N2O3S — CID 155845816

IUPAC8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCC12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C13H18N2OS.C2HF3O2/c16-12-13(2-5-14-12)3-6-15(7-4-13)9-11-1-8-17-10-11;3-2(4,5)1(6)7/h1,8,10H,2-7,9H2,(H,14,16);(H,6,7)
InChIKeyVFKREWZUNXOHAK-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.48
Rot. Bonds2

About 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155845816) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155845816
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Name8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCC12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C13H18N2OS.C2HF3O2/c16-12-13(2-5-14-12)3-6-15(7-4-13)9-11-1-8-17-10-11;3-2(4,5)1(6)7/h1,8,10H,2-7,9H2,(H,14,16);(H,6,7)
InChIKeyVFKREWZUNXOHAK-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
1'-(thiophen-3-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155841078
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
9-(thiophen-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833216
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851162
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746304
1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
(4R,5S)-4-(pyridin-3-yloxymethyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862161
1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824811

Frequently Asked Questions

What is the IUPAC name of 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155845816) is 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCC12CCN(Cc1ccsc1)CC2.
What is the InChIKey of 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VFKREWZUNXOHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS.C2HF3O2/c16-12-13(2-5-14-12)3-6-15(7-4-13)9-11-1-8-17-10-11;3-2(4,5)1(6)7/h1,8,10H,2-7,9H2,(H,14,16);(H,6,7).
What are the key properties of 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 364.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).