1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine

C13H23N3O3S — CID 115337564

IUPAC1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(Cc1nc(C2CCS(=O)(=O)C2)no1)C(C)C
InChIInChI=1S/C13H23N3O3S/c1-4-14-11(9(2)3)7-12-15-13(16-19-12)10-5-6-20(17,18)8-10/h9-11,14H,4-8H2,1-3H3
InChIKeyHCEHUGSBEVYYMA-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.15
Rot. Bonds6

About 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine (PubChem CID 115337564) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
PubChem CID115337564
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(Cc1nc(C2CCS(=O)(=O)C2)no1)C(C)C
InChIInChI=1S/C13H23N3O3S/c1-4-14-11(9(2)3)7-12-15-13(16-19-12)10-5-6-20(17,18)8-10/h9-11,14H,4-8H2,1-3H3
InChIKeyHCEHUGSBEVYYMA-UHFFFAOYSA-N
XLogP1.15
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine (CID 115337564) is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine is CCNC(Cc1nc(C2CCS(=O)(=O)C2)no1)C(C)C.
What is the InChIKey of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
The InChIKey is HCEHUGSBEVYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-4-14-11(9(2)3)7-12-15-13(16-19-12)10-5-6-20(17,18)8-10/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine has a molecular weight of 301.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 115337564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).