2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone

C12H19N3O3S — CID 116595366

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone
SMILESCCCn1cc(C(=O)CC2CS(=O)(=O)CCN2)cn1
InChIInChI=1S/C12H19N3O3S/c1-2-4-15-8-10(7-14-15)12(16)6-11-9-19(17,18)5-3-13-11/h7-8,11,13H,2-6,9H2,1H3
InChIKeyUXPMSJOSSSUVCP-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.25
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone (PubChem CID 116595366) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone
PubChem CID116595366
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone
SMILESCCCn1cc(C(=O)CC2CS(=O)(=O)CCN2)cn1
InChIInChI=1S/C12H19N3O3S/c1-2-4-15-8-10(7-14-15)12(16)6-11-9-19(17,18)5-3-13-11/h7-8,11,13H,2-6,9H2,1H3
InChIKeyUXPMSJOSSSUVCP-UHFFFAOYSA-N
XLogP0.25
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethylpyrazol-4-yl)-2-piperidin-2-ylethanone
CID 79539659
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
CID 105083234
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone
CID 116595481
2-morpholin-2-yl-1-(1-propylpyrazol-4-yl)ethanone
CID 116586145
1-(4-cyclopropyloxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 114520679
1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 106464214
4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
CID 116595568
1-(1-ethylpyrazol-4-yl)-3-piperidin-2-ylpropan-1-one
CID 116563541
1-(1-propylpyrazol-4-yl)dodecan-1-one
CID 114963871
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106302492

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone (CID 116595366) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone is CCCn1cc(C(=O)CC2CS(=O)(=O)CCN2)cn1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone?
The InChIKey is UXPMSJOSSSUVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-4-15-8-10(7-14-15)12(16)6-11-9-19(17,18)5-3-13-11/h7-8,11,13H,2-6,9H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone has a molecular weight of 285.37 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone is sourced from PubChem (CID 116595366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).