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

C11H13N5O3S — CID 80519033

IUPAC3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc(-c3ncccn3)no2)C1
InChIInChI=1S/C11H13N5O3S/c17-20(18)5-4-12-8(7-20)6-9-15-11(16-19-9)10-13-2-1-3-14-10/h1-3,8,12H,4-7H2
InChIKeyBWRHMVJCJBMILM-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.54
Rot. Bonds3

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

3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80519033) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80519033
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc(-c3ncccn3)no2)C1
InChIInChI=1S/C11H13N5O3S/c17-20(18)5-4-12-8(7-20)6-9-15-11(16-19-9)10-13-2-1-3-14-10/h1-3,8,12H,4-7H2
InChIKeyBWRHMVJCJBMILM-UHFFFAOYSA-N
XLogP-0.54
TPSA110.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 80519033) is 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(Cc2nc(-c3ncccn3)no2)C1.
What is the InChIKey of 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BWRHMVJCJBMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c17-20(18)5-4-12-8(7-20)6-9-15-11(16-19-9)10-13-2-1-3-14-10/h1-3,8,12H,4-7H2.
What are the key properties of 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 295.32 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80519033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).