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

C14H17N3O3S — CID 136570352

IUPAC2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cccc(-c2noc(CC3CNCCS3(=O)=O)n2)c1
InChIInChI=1S/C14H17N3O3S/c1-10-3-2-4-11(7-10)14-16-13(20-17-14)8-12-9-15-5-6-21(12,18)19/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyYLBPZRGNNMUYEL-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.97
Rot. Bonds3

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

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 136570352) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID136570352
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cccc(-c2noc(CC3CNCCS3(=O)=O)n2)c1
InChIInChI=1S/C14H17N3O3S/c1-10-3-2-4-11(7-10)14-16-13(20-17-14)8-12-9-15-5-6-21(12,18)19/h2-4,7,12,15H,5-6,8-9H2,1H3
InChIKeyYLBPZRGNNMUYEL-UHFFFAOYSA-N
XLogP0.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 164632458
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 95228881
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120757172
3-(3-methylphenyl)-5-(2-piperidin-3-ylpropan-2-yl)-1,2,4-oxadiazole
CID 83199420
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 120871215
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 120754223
3-(3-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43109257
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941332
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941331

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 136570352) is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is Cc1cccc(-c2noc(CC3CNCCS3(=O)=O)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is YLBPZRGNNMUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-3-2-4-11(7-10)14-16-13(20-17-14)8-12-9-15-5-6-21(12,18)19/h2-4,7,12,15H,5-6,8-9H2,1H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 307.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 136570352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).