2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide

C11H17N3O3S — CID 115078016

IUPAC2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nc(C2CCNC2)no1
InChIInChI=1S/C11H17N3O3S/c15-18(16)6-2-1-3-9(18)11-13-10(14-17-11)8-4-5-12-7-8/h8-9,12H,1-7H2
InChIKeySZIZPFPNLUTSIQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.79
Rot. Bonds2

About 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide

2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide (PubChem CID 115078016) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
PubChem CID115078016
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nc(C2CCNC2)no1
InChIInChI=1S/C11H17N3O3S/c15-18(16)6-2-1-3-9(18)11-13-10(14-17-11)8-4-5-12-7-8/h8-9,12H,1-7H2
InChIKeySZIZPFPNLUTSIQ-UHFFFAOYSA-N
XLogP0.79
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.79
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
5-cyclopentyl-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024752
5-cyclopentyl-3-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 68965695
3,5-di(piperidin-3-yl)-1,2,4-oxadiazole
CID 115077690
5-cyclopropyl-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 94939518
3-cyclopentyl-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 93357413
5-(1-methylpyrrolidin-3-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115077005
5-(1-methylpyrrolidin-2-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115077864
3-cyclobutyl-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 96818006
2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
CID 115079727
3-cyclobutyl-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 96818005
5-(1-ethylpiperidin-2-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115078020

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide (CID 115078016) is 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide is O=S1(=O)CCCCC1c1nc(C2CCNC2)no1.
What is the InChIKey of 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
The InChIKey is SZIZPFPNLUTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c15-18(16)6-2-1-3-9(18)11-13-10(14-17-11)8-4-5-12-7-8/h8-9,12H,1-7H2.
What are the key properties of 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide has a molecular weight of 271.34 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide is sourced from PubChem (CID 115078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).