1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one

C13H21N3O3S — CID 72937551

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
SMILESCC(C)c1nccn1C(C)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H21N3O3S/c1-10(2)12-14-4-5-16(12)11(3)13(17)15-6-8-20(18,19)9-7-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyHRFLUMOONQSDFX-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.82
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one (PubChem CID 72937551) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
PubChem CID72937551
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
SMILESCC(C)c1nccn1C(C)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H21N3O3S/c1-10(2)12-14-4-5-16(12)11(3)13(17)15-6-8-20(18,19)9-7-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyHRFLUMOONQSDFX-UHFFFAOYSA-N
XLogP0.82
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one (CID 72937551) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one is CC(C)c1nccn1C(C)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one?
The InChIKey is HRFLUMOONQSDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(2)12-14-4-5-16(12)11(3)13(17)15-6-8-20(18,19)9-7-15/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one has a molecular weight of 299.40 g/mol, XLogP of 0.82, 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-(2-propan-2-ylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 72937551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).