2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

C17H19F2N3O3S — CID 128966044

IUPAC2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCCn1cc(C2CS(=O)(=O)CCN2C(=O)Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C17H19F2N3O3S/c1-2-21-10-13(9-20-21)16-11-26(24,25)6-5-22(16)17(23)7-12-3-4-14(18)8-15(12)19/h3-4,8-10,16H,2,5-7,11H2,1H3
InChIKeyDDAGVQIQDVKEON-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.72
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (PubChem CID 128966044) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
PubChem CID128966044
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCCn1cc(C2CS(=O)(=O)CCN2C(=O)Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C17H19F2N3O3S/c1-2-21-10-13(9-20-21)16-11-26(24,25)6-5-22(16)17(23)7-12-3-4-14(18)8-15(12)19/h3-4,8-10,16H,2,5-7,11H2,1H3
InChIKeyDDAGVQIQDVKEON-UHFFFAOYSA-N
XLogP1.72
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 129338834
1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129332955
(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 129478093
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129335335
(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 129330088
[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340038
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
CID 129340226
[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129335151
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498
1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129341517

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (CID 128966044) is 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is CCn1cc(C2CS(=O)(=O)CCN2C(=O)Cc2ccc(F)cc2F)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The InChIKey is DDAGVQIQDVKEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-2-21-10-13(9-20-21)16-11-26(24,25)6-5-22(16)17(23)7-12-3-4-14(18)8-15(12)19/h3-4,8-10,16H,2,5-7,11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone has a molecular weight of 383.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is sourced from PubChem (CID 128966044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).