6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C19H20F3N3O4S2 — CID 155843942

IUPAC6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O2S2.C2HF3O2/c1-18-9-15(21)20(13-4-8-23-10-13)12-17(18)5-6-19(11-17)16(22)14-3-2-7-24-14;3-2(4,5)1(6)7/h2-4,7-8,10H,5-6,9,11-12H2,1H3;(H,6,7)
InChIKeyLLTVDNNVYQEWQH-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.01
Rot. Bonds2

About 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155843942) has the molecular formula C19H20F3N3O4S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155843942
Molecular FormulaC19H20F3N3O4S2
Molecular Weight475.51 g/mol
Exact Mass475.08
IUPAC Name6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O2S2.C2HF3O2/c1-18-9-15(21)20(13-4-8-23-10-13)12-17(18)5-6-19(11-17)16(22)14-3-2-7-24-14;3-2(4,5)1(6)7/h2-4,7-8,10H,5-6,9,11-12H2,1H3;(H,6,7)
InChIKeyLLTVDNNVYQEWQH-UHFFFAOYSA-N
XLogP3.01
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155824930
6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745326
6-methyl-8-oxo-N-propan-2-yl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745525
2-(2-cyclopentylacetyl)-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745341
6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118744259
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745523
2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155841712
(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373429
6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131652304
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
6-methyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171685957
6-methyl-2-(pyridin-3-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171695241

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155843942) is 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is LLTVDNNVYQEWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2.C2HF3O2/c1-18-9-15(21)20(13-4-8-23-10-13)12-17(18)5-6-19(11-17)16(22)14-3-2-7-24-14;3-2(4,5)1(6)7/h2-4,7-8,10H,5-6,9,11-12H2,1H3;(H,6,7).
What are the key properties of 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.51 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).