3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide

C12H17N3O3S — CID 115335846

IUPAC3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2noc(C3CC4CCC3N4)n2)C1
InChIInChI=1S/C12H17N3O3S/c16-19(17)4-3-7(6-19)11-14-12(18-15-11)9-5-8-1-2-10(9)13-8/h7-10,13H,1-6H2
InChIKeyKBOODICNNPXZRY-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.58
Rot. Bonds2

About 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide

3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (PubChem CID 115335846) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
PubChem CID115335846
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2noc(C3CC4CCC3N4)n2)C1
InChIInChI=1S/C12H17N3O3S/c16-19(17)4-3-7(6-19)11-14-12(18-15-11)9-5-8-1-2-10(9)13-8/h7-10,13H,1-6H2
InChIKeyKBOODICNNPXZRY-UHFFFAOYSA-N
XLogP0.58
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115336043
(3R,5R)-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912474
3-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115335815
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474192
3-[3-(2-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 119043582
3-(5-thiomorpholin-3-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 82904778
5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(azepan-1-yl)-1,2,4-oxadiazole
CID 116808055
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058
5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichlorophenyl)-1,2,4-oxadiazole
CID 104880666
3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 139003710

Frequently Asked Questions

What is the IUPAC name of 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (CID 115335846) is 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2noc(C3CC4CCC3N4)n2)C1.
What is the InChIKey of 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is KBOODICNNPXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-19(17)4-3-7(6-19)11-14-12(18-15-11)9-5-8-1-2-10(9)13-8/h7-10,13H,1-6H2.
What are the key properties of 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 283.35 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 115335846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).