1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C22H27F3N2O4S — CID 155848586

IUPAC1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C)CC12CCN(C(=O)c1cc3ccccc3s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S.C2HF3O2/c1-21-12-16(13-24-2)20(14-21)7-9-22(10-8-20)19(23)18-11-15-5-3-4-6-17(15)25-18;3-2(4,5)1(6)7/h3-6,11,16H,7-10,12-14H2,1-2H3;(H,6,7)
InChIKeyZCDHBMIJJKNFSC-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.96
Rot. Bonds3

About 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155848586) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155848586
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C)CC12CCN(C(=O)c1cc3ccccc3s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S.C2HF3O2/c1-21-12-16(13-24-2)20(14-21)7-9-22(10-8-20)19(23)18-11-15-5-3-4-6-17(15)25-18;3-2(4,5)1(6)7/h3-6,11,16H,7-10,12-14H2,1-2H3;(H,6,7)
InChIKeyZCDHBMIJJKNFSC-UHFFFAOYSA-N
XLogP3.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
[(5S,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone
CID 124821690
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
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
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
(3,5-dimethylphenyl)-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 91922040
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847
1-[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-2-phenylethanone
CID 97484939

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155848586) is 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is COCC1CN(C)CC12CCN(C(=O)c1cc3ccccc3s1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZCDHBMIJJKNFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.C2HF3O2/c1-21-12-16(13-24-2)20(14-21)7-9-22(10-8-20)19(23)18-11-15-5-3-4-6-17(15)25-18;3-2(4,5)1(6)7/h3-6,11,16H,7-10,12-14H2,1-2H3;(H,6,7).
What are the key properties of 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).