[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone

C15H17FN4O3S — CID 129000053

IUPAC[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESCCn1cc(C2CS(=O)(=O)CCN2C(=O)c2cncc(F)c2)cn1
InChIInChI=1S/C15H17FN4O3S/c1-2-19-9-12(7-18-19)14-10-24(22,23)4-3-20(14)15(21)11-5-13(16)8-17-6-11/h5-9,14H,2-4,10H2,1H3
InChIKeyLICHRBBOLYQFHZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.05
Rot. Bonds3

About [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone

[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 129000053) has the molecular formula C15H17FN4O3S and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID129000053
Molecular FormulaC15H17FN4O3S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESCCn1cc(C2CS(=O)(=O)CCN2C(=O)c2cncc(F)c2)cn1
InChIInChI=1S/C15H17FN4O3S/c1-2-19-9-12(7-18-19)14-10-24(22,23)4-3-20(14)15(21)11-5-13(16)8-17-6-11/h5-9,14H,2-4,10H2,1H3
InChIKeyLICHRBBOLYQFHZ-UHFFFAOYSA-N
XLogP1.05
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone (CID 129000053) is [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone is CCn1cc(C2CS(=O)(=O)CCN2C(=O)c2cncc(F)c2)cn1.
What is the InChIKey of [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is LICHRBBOLYQFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3S/c1-2-19-9-12(7-18-19)14-10-24(22,23)4-3-20(14)15(21)11-5-13(16)8-17-6-11/h5-9,14H,2-4,10H2,1H3.
What are the key properties of [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone?
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 352.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 129000053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).