2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine

C10H17N3O3S — CID 115078218

IUPAC2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H17N3O3S/c1-11-5-4-9-12-10(16-13-9)7-8-3-2-6-17(8,14)15/h8,11H,2-7H2,1H3
InChIKeyMLYIJVASMWDURK-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.05
Rot. Bonds5

About 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine

2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 115078218) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID115078218
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H17N3O3S/c1-11-5-4-9-12-10(16-13-9)7-8-3-2-6-17(8,14)15/h8,11H,2-7H2,1H3
InChIKeyMLYIJVASMWDURK-UHFFFAOYSA-N
XLogP-0.05
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine with MolForge

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Related Compounds

1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
2-[3-(1,1-dioxothiolan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081368
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079966
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115079955
N-methyl-2-[5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 115079552
N-methyl-3-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078241

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 115078218) is 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(CC2CCCS2(=O)=O)n1.
What is the InChIKey of 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is MLYIJVASMWDURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-11-5-4-9-12-10(16-13-9)7-8-3-2-6-17(8,14)15/h8,11H,2-7H2,1H3.
What are the key properties of 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 259.33 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 115078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).