1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one

C12H19N3O3S — CID 110226484

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CC(C)C(=O)N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H19N3O3S/c1-10(9-15-4-3-11(2)13-15)12(16)14-5-7-19(17,18)8-6-14/h3-4,10H,5-9H2,1-2H3
InChIKeyUNVLNEYDGOTZNA-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.08
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 110226484) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID110226484
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CC(C)C(=O)N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H19N3O3S/c1-10(9-15-4-3-11(2)13-15)12(16)14-5-7-19(17,18)8-6-14/h3-4,10H,5-9H2,1-2H3
InChIKeyUNVLNEYDGOTZNA-UHFFFAOYSA-N
XLogP0.08
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one (CID 110226484) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CC(C)C(=O)N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is UNVLNEYDGOTZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-10(9-15-4-3-11(2)13-15)12(16)14-5-7-19(17,18)8-6-14/h3-4,10H,5-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 285.37 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110226484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).