1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H22F3N3O3S — CID 154836515

IUPAC1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC2(CC1)CCS(=O)(=O)CC2
InChIInChI=1S/C16H22F3N3O3S/c1-12-10-13(16(17,18)19)20-22(12)11-14(23)21-6-2-15(3-7-21)4-8-26(24,25)9-5-15/h10H,2-9,11H2,1H3
InChIKeyDXVLQWBOFGRTAA-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.03
Rot. Bonds2

About 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 154836515) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID154836515
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC2(CC1)CCS(=O)(=O)CC2
InChIInChI=1S/C16H22F3N3O3S/c1-12-10-13(16(17,18)19)20-22(12)11-14(23)21-6-2-15(3-7-21)4-8-26(24,25)9-5-15/h10H,2-9,11H2,1H3
InChIKeyDXVLQWBOFGRTAA-UHFFFAOYSA-N
XLogP2.03
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 91923453
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
CID 87569282
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone
CID 141162013
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 136543370
1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19531297
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166
N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 110086165
(2S)-N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124939671
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid
CID 154014667
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 154836515) is 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC2(CC1)CCS(=O)(=O)CC2.
What is the InChIKey of 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is DXVLQWBOFGRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-12-10-13(16(17,18)19)20-22(12)11-14(23)21-6-2-15(3-7-21)4-8-26(24,25)9-5-15/h10H,2-9,11H2,1H3.
What are the key properties of 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 393.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 154836515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).