2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

C17H19N3O5S — CID 154753498

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCn1cc(C2CS(=O)(=O)CCN2C(=O)Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C17H19N3O5S/c1-19-9-13(8-18-19)14-10-26(22,23)5-4-20(14)17(21)7-12-2-3-15-16(6-12)25-11-24-15/h2-3,6,8-9,14H,4-5,7,10-11H2,1H3
InChIKeyNDAJLHDLEJVDNN-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.69
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (PubChem CID 154753498) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
PubChem CID154753498
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
SMILESCn1cc(C2CS(=O)(=O)CCN2C(=O)Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C17H19N3O5S/c1-19-9-13(8-18-19)14-10-26(22,23)5-4-20(14)17(21)7-12-2-3-15-16(6-12)25-11-24-15/h2-3,6,8-9,14H,4-5,7,10-11H2,1H3
InChIKeyNDAJLHDLEJVDNN-UHFFFAOYSA-N
XLogP0.69
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(5-ethylfuran-2-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996929
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340686
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129332670
[(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
2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 129357533
2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735998

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone (CID 154753498) is 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is Cn1cc(C2CS(=O)(=O)CCN2C(=O)Cc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
The InChIKey is NDAJLHDLEJVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-19-9-13(8-18-19)14-10-26(22,23)5-4-20(14)17(21)7-12-2-3-15-16(6-12)25-11-24-15/h2-3,6,8-9,14H,4-5,7,10-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone has a molecular weight of 377.42 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone is sourced from PubChem (CID 154753498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).