2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O5S — CID 155839957

IUPAC2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(C)CC12CCN(c1nnc(C)s1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.2C2HF3O2/c1-11-15-16-13(20-11)18-6-4-14(5-7-18)10-17(2)8-12(14)9-19-3;2*3-2(4,5)1(6)7/h12H,4-10H2,1-3H3;2*(H,6,7)
InChIKeyMYLOFMAZFOHBGC-UHFFFAOYSA-N
MW524.48 g/mol
LogP2.91
Rot. Bonds3

About 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839957) has the molecular formula C18H26F6N4O5S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839957
Molecular FormulaC18H26F6N4O5S
Molecular Weight524.48 g/mol
Exact Mass524.15
IUPAC Name2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(C)CC12CCN(c1nnc(C)s1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.2C2HF3O2/c1-11-15-16-13(20-11)18-6-4-14(5-7-18)10-17(2)8-12(14)9-19-3;2*3-2(4,5)1(6)7/h12H,4-10H2,1-3H3;2*(H,6,7)
InChIKeyMYLOFMAZFOHBGC-UHFFFAOYSA-N
XLogP2.91
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole
CID 131663345
2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 171692453
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848586
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155850642
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833366
(3,5-dimethylphenyl)-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 91922040
cyclobutyl-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155853117

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (CID 155839957) is 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is COCC1CN(C)CC12CCN(c1nnc(C)s1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYLOFMAZFOHBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS.2C2HF3O2/c1-11-15-16-13(20-11)18-6-4-14(5-7-18)10-17(2)8-12(14)9-19-3;2*3-2(4,5)1(6)7/h12H,4-10H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?
2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 524.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).