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

C16H22F3N3O5S2 — CID 155855196

IUPAC9-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCCN(S(C)(=O)=O)C3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S2.C2HF3O2/c1-11-15-12(9-21-11)8-16-7-5-14(13(16)18)4-3-6-17(10-14)22(2,19)20;3-2(4,5)1(6)7/h9H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyNTWGAYKTYRVCGQ-UHFFFAOYSA-N
MW457.50 g/mol
LogP1.86
Rot. Bonds3

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

9-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155855196) has the molecular formula C16H22F3N3O5S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 9-methylsulfonyl-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-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155855196
Molecular FormulaC16H22F3N3O5S2
Molecular Weight457.50 g/mol
Exact Mass457.10
IUPAC Name9-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCCN(S(C)(=O)=O)C3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S2.C2HF3O2/c1-11-15-12(9-21-11)8-16-7-5-14(13(16)18)4-3-6-17(10-14)22(2,19)20;3-2(4,5)1(6)7/h9H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyNTWGAYKTYRVCGQ-UHFFFAOYSA-N
XLogP1.86
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.86
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
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]-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]-(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
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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831100
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
N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840861
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845691

Frequently Asked Questions

What is the IUPAC name of 9-methylsulfonyl-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-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155855196) is 9-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCCN(S(C)(=O)=O)C3)C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methylsulfonyl-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 NTWGAYKTYRVCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.C2HF3O2/c1-11-15-12(9-21-11)8-16-7-5-14(13(16)18)4-3-6-17(10-14)22(2,19)20;3-2(4,5)1(6)7/h9H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 9-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
9-methylsulfonyl-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 457.50 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfonyl-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 155855196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).