3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

C11H15N5O3S — CID 80518916

IUPAC3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCn1ccc(-c2noc(CC3CS(=O)(=O)CCN3)n2)n1
InChIInChI=1S/C11H15N5O3S/c1-16-4-2-9(14-16)11-13-10(19-15-11)6-8-7-20(17,18)5-3-12-8/h2,4,8,12H,3,5-7H2,1H3
InChIKeyMOYWKHIAULAADQ-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.60
Rot. Bonds3

About 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80518916) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80518916
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCn1ccc(-c2noc(CC3CS(=O)(=O)CCN3)n2)n1
InChIInChI=1S/C11H15N5O3S/c1-16-4-2-9(14-16)11-13-10(19-15-11)6-8-7-20(17,18)5-3-12-8/h2,4,8,12H,3,5-7H2,1H3
InChIKeyMOYWKHIAULAADQ-UHFFFAOYSA-N
XLogP-0.60
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 80518916) is 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is Cn1ccc(-c2noc(CC3CS(=O)(=O)CCN3)n2)n1.
What is the InChIKey of 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is MOYWKHIAULAADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-16-4-2-9(14-16)11-13-10(19-15-11)6-8-7-20(17,18)5-3-12-8/h2,4,8,12H,3,5-7H2,1H3.
What are the key properties of 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 297.34 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80518916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).