(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C20H23FN4O4S — CID 4267851

IUPAC(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)N2CCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H23FN4O4S/c1-23-18(27)16(19(28)24(2)20(23)29)17(22-14-8-6-13(21)7-9-14)30-12-15(26)25-10-4-3-5-11-25/h6-9,27H,3-5,10-12H2,1-2H3/b22-17-
InChIKeyDKWQZSXZKNLMHN-XLNRJJMWSA-N
MW434.49 g/mol
LogP1.75
Rot. Bonds4

About (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4267851) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4267851
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)N2CCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H23FN4O4S/c1-23-18(27)16(19(28)24(2)20(23)29)17(22-14-8-6-13(21)7-9-14)30-12-15(26)25-10-4-3-5-11-25/h6-9,27H,3-5,10-12H2,1-2H3/b22-17-
InChIKeyDKWQZSXZKNLMHN-XLNRJJMWSA-N
XLogP1.75
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137075456
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4620794
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3950252
(2-anilino-2-oxoethyl) 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094231
propyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917086
benzyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5000028
[2-(2-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3905884
[2-(4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168142
2-phenoxyethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 4038194
[2-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4267851) is (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)N2CCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is DKWQZSXZKNLMHN-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-23-18(27)16(19(28)24(2)20(23)29)17(22-14-8-6-13(21)7-9-14)30-12-15(26)25-10-4-3-5-11-25/h6-9,27H,3-5,10-12H2,1-2H3/b22-17-.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 434.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4267851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).