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

C18H25F3N2O3S — CID 155834850

IUPAC2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(Cc3ccc(C)s3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2OS.C2HF3O2/c1-3-18-11-8-16(15(18)19)6-9-17(10-7-16)12-14-5-4-13(2)20-14;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyICVVCPAKOZCYEN-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.52
Rot. Bonds3

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

2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155834850) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155834850
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Name2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(Cc3ccc(C)s3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2OS.C2HF3O2/c1-3-18-11-8-16(15(18)19)6-9-17(10-7-16)12-14-5-4-13(2)20-14;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyICVVCPAKOZCYEN-UHFFFAOYSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834773
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
2-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97370190
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
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
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
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
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
[(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830318

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155834850) is 2-ethyl-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-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CCN(Cc3ccc(C)s3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ICVVCPAKOZCYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.C2HF3O2/c1-3-18-11-8-16(15(18)19)6-9-17(10-7-16)12-14-5-4-13(2)20-14;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).