1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C18H19N3O4S — CID 129000072

IUPAC1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCn1cc(C2CS(=O)(=O)CCN2C(=O)c2coc3ccccc23)cn1
InChIInChI=1S/C18H19N3O4S/c1-2-20-10-13(9-19-20)16-12-26(23,24)8-7-21(16)18(22)15-11-25-17-6-4-3-5-14(15)17/h3-6,9-11,16H,2,7-8,12H2,1H3
InChIKeySWSGYROUOZQAJE-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.26
Rot. Bonds3

About 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129000072) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID129000072
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCn1cc(C2CS(=O)(=O)CCN2C(=O)c2coc3ccccc23)cn1
InChIInChI=1S/C18H19N3O4S/c1-2-20-10-13(9-19-20)16-12-26(23,24)8-7-21(16)18(22)15-11-25-17-6-4-3-5-14(15)17/h3-6,9-11,16H,2,7-8,12H2,1H3
InChIKeySWSGYROUOZQAJE-UHFFFAOYSA-N
XLogP2.26
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
CID 129340226
1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129341517
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129333688
[(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]-(6-methyl-3-pyridinyl)methanone
CID 129335335
[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129335151
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 129000119
(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 129478093
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 129334685
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 129000072) is 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is CCn1cc(C2CS(=O)(=O)CCN2C(=O)c2coc3ccccc23)cn1.
What is the InChIKey of 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is SWSGYROUOZQAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-2-20-10-13(9-19-20)16-12-26(23,24)8-7-21(16)18(22)15-11-25-17-6-4-3-5-14(15)17/h3-6,9-11,16H,2,7-8,12H2,1H3.
What are the key properties of 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 373.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129000072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).