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

C10H17N3O3S — CID 115081294

IUPAC2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCNCCc1nc(CC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C10H17N3O3S/c1-11-4-2-10-12-9(13-16-10)6-8-3-5-17(14,15)7-8/h8,11H,2-7H2,1H3
InChIKeyMUWBSZHWFXNSBP-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.19
Rot. Bonds5

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

2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine (PubChem CID 115081294) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
PubChem CID115081294
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCNCCc1nc(CC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C10H17N3O3S/c1-11-4-2-10-12-9(13-16-10)6-8-3-5-17(14,15)7-8/h8,11H,2-7H2,1H3
InChIKeyMUWBSZHWFXNSBP-UHFFFAOYSA-N
XLogP-0.19
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 ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 115081012
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
N-methyl-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103985851
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081578
N-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103985627
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
2-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 174282518

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The IUPAC name of 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine (CID 115081294) is 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine is CNCCc1nc(CC2CCS(=O)(=O)C2)no1.
What is the InChIKey of 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The InChIKey is MUWBSZHWFXNSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-11-4-2-10-12-9(13-16-10)6-8-3-5-17(14,15)7-8/h8,11H,2-7H2,1H3.
What are the key properties of 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine has a molecular weight of 259.33 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 115081294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).