8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C17H24F3N3O5S2 — CID 155855062

IUPAC8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCC(=O)N2Cc2csc(C)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S2.C2HF3O2/c1-3-23(20,21)17-8-6-15(7-9-17)5-4-14(19)18(15)10-13-11-22-12(2)16-13;3-2(4,5)1(6)7/h11H,3-10H2,1-2H3;(H,6,7)
InChIKeyMJDCJBJCBSQBRH-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.39
Rot. Bonds4

About 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155855062) has the molecular formula C17H24F3N3O5S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155855062
Molecular FormulaC17H24F3N3O5S2
Molecular Weight471.52 g/mol
Exact Mass471.11
IUPAC Name8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCC(=O)N2Cc2csc(C)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S2.C2HF3O2/c1-3-23(20,21)17-8-6-15(7-9-17)5-4-14(19)18(15)10-13-11-22-12(2)16-13;3-2(4,5)1(6)7/h11H,3-10H2,1-2H3;(H,6,7)
InChIKeyMJDCJBJCBSQBRH-UHFFFAOYSA-N
XLogP2.39
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
9-Cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155828738
N,N-dimethyl-2-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155832911
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
2-(2-Methoxyethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155846617
1-[1'-Methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155848934
8-(2-Ethoxyacetyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854356
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155854358
8-(2-Methoxyacetyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854536
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-(oxan-4-yl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854748
N,N-dimethyl-2-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155854760

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155855062) is 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCC(=O)N2Cc2csc(C)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MJDCJBJCBSQBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S2.C2HF3O2/c1-3-23(20,21)17-8-6-15(7-9-17)5-4-14(19)18(15)10-13-11-22-12(2)16-13;3-2(4,5)1(6)7/h11H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).