4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide

C14H20FN5O2S — CID 146138675

IUPAC4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCn1cc(C2CS(=O)(=O)CCN2Cc2cnn(CCF)c2)cn1
InChIInChI=1S/C14H20FN5O2S/c1-18-10-13(7-16-18)14-11-23(21,22)5-4-19(14)8-12-6-17-20(9-12)3-2-15/h6-7,9-10,14H,2-5,8,11H2,1H3
InChIKeySHHQXAGTUAGKLL-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.56
Rot. Bonds5

About 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide

4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 146138675) has the molecular formula C14H20FN5O2S and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID146138675
Molecular FormulaC14H20FN5O2S
Molecular Weight341.41 g/mol
Exact Mass341.13
IUPAC Name4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCn1cc(C2CS(=O)(=O)CCN2Cc2cnn(CCF)c2)cn1
InChIInChI=1S/C14H20FN5O2S/c1-18-10-13(7-16-18)14-11-23(21,22)5-4-19(14)8-12-6-17-20(9-12)3-2-15/h6-7,9-10,14H,2-5,8,11H2,1H3
InChIKeySHHQXAGTUAGKLL-UHFFFAOYSA-N
XLogP0.56
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide (CID 146138675) is 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide is Cn1cc(C2CS(=O)(=O)CCN2Cc2cnn(CCF)c2)cn1.
What is the InChIKey of 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is SHHQXAGTUAGKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O2S/c1-18-10-13(7-16-18)14-11-23(21,22)5-4-19(14)8-12-6-17-20(9-12)3-2-15/h6-7,9-10,14H,2-5,8,11H2,1H3.
What are the key properties of 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 341.41 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 146138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).