2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H20F3N3O5S — CID 155853023

IUPAC2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3nccs3)C2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3S.C2HF3O2/c22-17-8-18(3-5-20(10-18)9-16-19-4-6-25-16)11-21(17)13-1-2-14-15(7-13)24-12-23-14;3-2(4,5)1(6)7/h1-2,4,6-7H,3,5,8-12H2;(H,6,7)
InChIKeyOGCDFWWGKVMCPS-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.13
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155853023) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155853023
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3nccs3)C2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3S.C2HF3O2/c22-17-8-18(3-5-20(10-18)9-16-19-4-6-25-16)11-21(17)13-1-2-14-15(7-13)24-12-23-14;3-2(4,5)1(6)7/h1-2,4,6-7H,3,5,8-12H2;(H,6,7)
InChIKeyOGCDFWWGKVMCPS-UHFFFAOYSA-N
XLogP3.13
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745094
(5R)-2-pyrimidin-5-yl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374092
2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 118741058
2-[[2-(1,3-benzodioxol-5-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131657936
2-[[(5R)-2-(1,3-benzodioxol-5-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 97482790
4-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743868
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
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
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696458
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955
pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848604
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155853023) is 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3nccs3)C2)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OGCDFWWGKVMCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.C2HF3O2/c22-17-8-18(3-5-20(10-18)9-16-19-4-6-25-16)11-21(17)13-1-2-14-15(7-13)24-12-23-14;3-2(4,5)1(6)7/h1-2,4,6-7H,3,5,8-12H2;(H,6,7).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).