1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C13H17FN2O3S — CID 102886440

IUPAC1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1CCC(=O)c1ccc(F)cn1
InChIInChI=1S/C13H17FN2O3S/c1-10-9-20(18,19)7-6-16(10)5-4-13(17)12-3-2-11(14)8-15-12/h2-3,8,10H,4-7,9H2,1H3
InChIKeyWJTOMNYVEJGTIB-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.91
Rot. Bonds4

About 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 102886440) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID102886440
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1CCC(=O)c1ccc(F)cn1
InChIInChI=1S/C13H17FN2O3S/c1-10-9-20(18,19)7-6-16(10)5-4-13(17)12-3-2-11(14)8-15-12/h2-3,8,10H,4-7,9H2,1H3
InChIKeyWJTOMNYVEJGTIB-UHFFFAOYSA-N
XLogP0.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 102886440) is 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC1CS(=O)(=O)CCN1CCC(=O)c1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is WJTOMNYVEJGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-10-9-20(18,19)7-6-16(10)5-4-13(17)12-3-2-11(14)8-15-12/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 300.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 102886440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).