9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155855304

IUPAC9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCCC2(CCN(Cc3csc(C)n3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-13-18-14(11-24-13)10-19-8-6-17(16(19)22)5-3-7-20(12-17)15(21)4-9-23-2;3-2(4,5)1(6)7/h11H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyLFKOPTPQMBSMLD-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.46
Rot. Bonds5

About 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155855304) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155855304
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCCC2(CCN(Cc3csc(C)n3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-13-18-14(11-24-13)10-19-8-6-17(16(19)22)5-3-7-20(12-17)15(21)4-9-23-2;3-2(4,5)1(6)7/h11H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyLFKOPTPQMBSMLD-UHFFFAOYSA-N
XLogP2.46
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742784
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
9-(1-Fluorocyclobutanecarbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131685193
1-[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 131690838
1-[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-3-fluoropropan-1-one
CID 131691167
[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(oxolan-3-yl)methanone
CID 131691168
[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-fluorocyclobutyl)methanone
CID 131691174
N-methyl-3-(3-methylpiperidin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 154891616
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
(3aR,7aR)-N-cyclobutyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155823786
[(3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824315

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155855304) is 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCCC2(CCN(Cc3csc(C)n3)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LFKOPTPQMBSMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-13-18-14(11-24-13)10-19-8-6-17(16(19)22)5-3-7-20(12-17)15(21)4-9-23-2;3-2(4,5)1(6)7/h11H,3-10,12H2,1-2H3;(H,6,7).
What are the key properties of 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).