1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine

C12H20N4O3S — CID 104635792

IUPAC1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
SMILESNC(CN1CCCC1)c1noc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H20N4O3S/c13-10(7-16-4-1-2-5-16)11-14-12(19-15-11)9-3-6-20(17,18)8-9/h9-10H,1-8,13H2
InChIKeyXLPBBVCQXUYPON-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.07
Rot. Bonds4

About 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine

1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine (PubChem CID 104635792) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
PubChem CID104635792
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
SMILESNC(CN1CCCC1)c1noc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H20N4O3S/c13-10(7-16-4-1-2-5-16)11-14-12(19-15-11)9-3-6-20(17,18)8-9/h9-10H,1-8,13H2
InChIKeyXLPBBVCQXUYPON-UHFFFAOYSA-N
XLogP0.07
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine with MolForge

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Related Compounds

1-[5-(2-methylcyclopentyl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
CID 107182992
2-morpholin-4-yl-1-[5-(oxan-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104636221
1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-piperidin-1-ylethanamine
CID 104635946
2-morpholin-4-yl-1-[5-(thiolan-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104636222
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058
1-(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 104635871
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-piperidin-1-ylethanamine
CID 104635994
2-piperidin-1-yl-1-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104635977
1-(5-ethoxy-1,2,4-oxadiazol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 104635764
1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
CID 106828772
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-piperidin-1-ylethanamine
CID 104636055
1-(5-heptan-4-yl-1,2,4-oxadiazol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 104635935

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine (CID 104635792) is 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine is NC(CN1CCCC1)c1noc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is XLPBBVCQXUYPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c13-10(7-16-4-1-2-5-16)11-14-12(19-15-11)9-3-6-20(17,18)8-9/h9-10H,1-8,13H2.
What are the key properties of 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine?
1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 300.38 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 104635792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).