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

C12H15N3O3S2 — CID 80518899

IUPAC3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc(Cc3cccs3)no2)C1
InChIInChI=1S/C12H15N3O3S2/c16-20(17)5-3-13-9(8-20)6-12-14-11(15-18-12)7-10-2-1-4-19-10/h1-2,4,9,13H,3,5-8H2
InChIKeyVTCDEIANXXDRDT-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.65
Rot. Bonds4

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

3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80518899) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80518899
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc(Cc3cccs3)no2)C1
InChIInChI=1S/C12H15N3O3S2/c16-20(17)5-3-13-9(8-20)6-12-14-11(15-18-12)7-10-2-1-4-19-10/h1-2,4,9,13H,3,5-8H2
InChIKeyVTCDEIANXXDRDT-UHFFFAOYSA-N
XLogP0.65
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

3-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518828
3-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80519033
2-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine;hydrochloride
CID 119948005
5-(2-piperidin-4-ylethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502682
3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518747
3-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518916
5-[(2R)-azetidin-2-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 120837199
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 80519770
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
N-methyl-2-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483367
[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660341
3-benzyl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445438

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 80518899) is 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(Cc2nc(Cc3cccs3)no2)C1.
What is the InChIKey of 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is VTCDEIANXXDRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c16-20(17)5-3-13-9(8-20)6-12-14-11(15-18-12)7-10-2-1-4-19-10/h1-2,4,9,13H,3,5-8H2.
What are the key properties of 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 313.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80518899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).