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

C11H19N3O3S — CID 113289589

IUPAC1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C11H19N3O3S/c1-3-12-8(2)6-10-13-11(14-17-10)9-4-5-18(15,16)7-9/h8-9,12H,3-7H2,1-2H3
InChIKeyKQKFBALWMLRDOR-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.51
Rot. Bonds5

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

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine (PubChem CID 113289589) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
PubChem CID113289589
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C11H19N3O3S/c1-3-12-8(2)6-10-13-11(14-17-10)9-4-5-18(15,16)7-9/h8-9,12H,3-7H2,1-2H3
InChIKeyKQKFBALWMLRDOR-UHFFFAOYSA-N
XLogP0.51
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 115337545
N-[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 113289901
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 113289869
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 164638873
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
1-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 115336055
1-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 65401399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine (CID 113289589) is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine.
What is the SMILES notation for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The canonical SMILES for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine is CCNC(C)Cc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
The InChIKey is KQKFBALWMLRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-3-12-8(2)6-10-13-11(14-17-10)9-4-5-18(15,16)7-9/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine?
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine has a molecular weight of 273.36 g/mol, XLogP of 0.51, 5 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-ethylpropan-2-amine is sourced from PubChem (CID 113289589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).