2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide

C22H23FN4O4S — CID 56504946

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide
SMILESCC(NC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H23FN4O4S/c1-15(22-25-20(26-31-22)17-7-9-18(23)10-8-17)24-21(28)19(16-5-3-2-4-6-16)27-11-13-32(29,30)14-12-27/h2-10,15,19H,11-14H2,1H3,(H,24,28)
InChIKeyTZHIKCFKTRQNRP-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.52
Rot. Bonds6

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide (PubChem CID 56504946) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide
PubChem CID56504946
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide
SMILESCC(NC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H23FN4O4S/c1-15(22-25-20(26-31-22)17-7-9-18(23)10-8-17)24-21(28)19(16-5-3-2-4-6-16)27-11-13-32(29,30)14-12-27/h2-10,15,19H,11-14H2,1H3,(H,24,28)
InChIKeyTZHIKCFKTRQNRP-UHFFFAOYSA-N
XLogP2.52
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 95149201
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CID 17101349
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylcyclopentane-1-carboxamide
CID 95151402
5-fluoro-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylbenzamide
CID 95141288
1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea
CID 49261280
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(N-methylanilino)acetamide
CID 49218594
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
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N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
(4R)-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylazepane-1-carboxamide
CID 94337405
(2R)-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpiperidine-1-carboxamide
CID 95278188
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 47087614
(2R)-2-[[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 52526891

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide (CID 56504946) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide is CC(NC(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide?
The InChIKey is TZHIKCFKTRQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-15(22-25-20(26-31-22)17-7-9-18(23)10-8-17)24-21(28)19(16-5-3-2-4-6-16)27-11-13-32(29,30)14-12-27/h2-10,15,19H,11-14H2,1H3,(H,24,28).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide has a molecular weight of 458.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 56504946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).