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

C18H25F3N2O4S — CID 155837349

IUPAC4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCC1C(=O)NCC12CCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-3-4-13(21-12)9-18-7-5-16(6-8-18)11-17-15(19)14(16)10-20-2;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3,(H,17,19);(H,6,7)
InChIKeyLFHKMUAIQBLSDS-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.66
Rot. Bonds4

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

4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155837349) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155837349
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCC1C(=O)NCC12CCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-12-3-4-13(21-12)9-18-7-5-16(6-8-18)11-17-15(19)14(16)10-20-2;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3,(H,17,19);(H,6,7)
InChIKeyLFHKMUAIQBLSDS-UHFFFAOYSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155831843
2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834773
4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131644985
(4R)-8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 97476753
2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834850
(4S)-4-(methoxymethyl)-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97476427
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
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-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 133136840
[(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
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 155837349) is 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is COCC1C(=O)NCC12CCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is LFHKMUAIQBLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-12-3-4-13(21-12)9-18-7-5-16(6-8-18)11-17-15(19)14(16)10-20-2;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3,(H,17,19);(H,6,7).
What are the key properties of 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).