2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C17H23F3N2O3S — CID 155834773

IUPAC2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CCN(C)C3=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-12-3-4-13(19-12)11-17-9-6-15(7-10-17)5-8-16(2)14(15)18;3-2(4,5)1(6)7/h3-4H,5-11H2,1-2H3;(H,6,7)
InChIKeyZTYLQMDZSNXVGF-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.13
Rot. Bonds2

About 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155834773) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155834773
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CCN(C)C3=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-12-3-4-13(19-12)11-17-9-6-15(7-10-17)5-8-16(2)14(15)18;3-2(4,5)1(6)7/h3-4H,5-11H2,1-2H3;(H,6,7)
InChIKeyZTYLQMDZSNXVGF-UHFFFAOYSA-N
XLogP3.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834850
5-methyl-1'-[(5-methylthiophen-2-yl)methyl]-2-propan-2-ylspiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
CID 155852499
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
8-[(3-methoxyphenyl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849573
2-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97370190
4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155837349
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
1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155859902
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155834773) is 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)CCN(C)C3=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZTYLQMDZSNXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.C2HF3O2/c1-12-3-4-13(19-12)11-17-9-6-15(7-10-17)5-8-16(2)14(15)18;3-2(4,5)1(6)7/h3-4H,5-11H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 392.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).