[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C20H23F2N3O5S — CID 16594318

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O
InChIInChI=1S/C20H23F2N3O5S/c1-12-6-8-20(9-7-12)17(28)25(19(29)24-20)10-16(27)30-11-15(26)23-13-4-2-3-5-14(13)31-18(21)22/h2-5,12,18H,6-11H2,1H3,(H,23,26)(H,24,29)
InChIKeyICNYOPOHEKLUAT-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.98
Rot. Bonds7

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 16594318) has the molecular formula C20H23F2N3O5S and a molecular weight of 455.48 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID16594318
Molecular FormulaC20H23F2N3O5S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O
InChIInChI=1S/C20H23F2N3O5S/c1-12-6-8-20(9-7-12)17(28)25(19(29)24-20)10-16(27)30-11-15(26)23-13-4-2-3-5-14(13)31-18(21)22/h2-5,12,18H,6-11H2,1H3,(H,23,26)(H,24,29)
InChIKeyICNYOPOHEKLUAT-UHFFFAOYSA-N
XLogP2.98
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821964
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822029
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 92783410
N-(2-chlorophenyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 3919530
(2-anilino-2-oxoethyl) 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652117
methyl 2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
CID 2701716
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7956022
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 4855857
[2-(2-chloroanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480009
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652165
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822036
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821631

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 16594318) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is ICNYOPOHEKLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5S/c1-12-6-8-20(9-7-12)17(28)25(19(29)24-20)10-16(27)30-11-15(26)23-13-4-2-3-5-14(13)31-18(21)22/h2-5,12,18H,6-11H2,1H3,(H,23,26)(H,24,29).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 455.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 16594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).