1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C23H27F3N2O3S — CID 118747935

IUPAC1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCC(NCc3ccsc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C21H26N2OS.C2HF3O2/c24-20-8-12-21(23(20)15-17-4-2-1-3-5-17)10-6-19(7-11-21)22-14-18-9-13-25-16-18;3-2(4,5)1(6)7/h1-5,9,13,16,19,22H,6-8,10-12,14-15H2;(H,6,7)
InChIKeyATHVGYYGUMFQEK-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.97
Rot. Bonds5

About 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118747935) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118747935
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCC(NCc3ccsc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C21H26N2OS.C2HF3O2/c24-20-8-12-21(23(20)15-17-4-2-1-3-5-17)10-6-19(7-11-21)22-14-18-9-13-25-16-18;3-2(4,5)1(6)7/h1-5,9,13,16,19,22H,6-8,10-12,14-15H2;(H,6,7)
InChIKeyATHVGYYGUMFQEK-UHFFFAOYSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Rac-4-phenyl-8-(1-thiophen-3-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11188596
4-(4-Fluoro-phenyl)-8-(1-thiophen-2-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11269915
4-(4-Fluoro-phenyl)-8-(1-thiophen-3-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11441323
Rac-4-phenyl-8-(1-thiophen-2-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 44414664
N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527241
N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527258
4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527268
N-[[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527357
N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527359
2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 44527362
4-(4-Fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45263429
4-(4-Fluorophenyl)-8-(1-thiophen-3-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45263430

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118747935) is 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCC(NCc3ccsc3)CC2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ATHVGYYGUMFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS.C2HF3O2/c24-20-8-12-21(23(20)15-17-4-2-1-3-5-17)10-6-19(7-11-21)22-14-18-9-13-25-16-18;3-2(4,5)1(6)7/h1-5,9,13,16,19,22H,6-8,10-12,14-15H2;(H,6,7).
What are the key properties of 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(thiophen-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118747935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).