1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone

C17H20FN3O3S — CID 129341675

IUPAC1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C17H20FN3O3S/c1-2-20-11-14(10-19-20)16-12-25(23,24)8-7-21(16)17(22)9-13-3-5-15(18)6-4-13/h3-6,10-11,16H,2,7-9,12H2,1H3/t16-/m0/s1
InChIKeyZDCPQGKGMISYGK-INIZCTEOSA-N
MW365.43 g/mol
LogP1.58
Rot. Bonds4

About 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone

1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 129341675) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
PubChem CID129341675
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C17H20FN3O3S/c1-2-20-11-14(10-19-20)16-12-25(23,24)8-7-21(16)17(22)9-13-3-5-15(18)6-4-13/h3-6,10-11,16H,2,7-9,12H2,1H3/t16-/m0/s1
InChIKeyZDCPQGKGMISYGK-INIZCTEOSA-N
XLogP1.58
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone (CID 129341675) is 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone is CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)Cc2ccc(F)cc2)cn1.
What is the InChIKey of 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is ZDCPQGKGMISYGK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-2-20-11-14(10-19-20)16-12-25(23,24)8-7-21(16)17(22)9-13-3-5-15(18)6-4-13/h3-6,10-11,16H,2,7-9,12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone?
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 129341675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).