3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C13H21N3OS2 — CID 103344345

IUPAC3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1CNCC1c1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C13H21N3OS2/c1-7-4-14-5-10(7)13-15-12(16-17-13)11-6-18-8(2)9(3)19-11/h7-11,14H,4-6H2,1-3H3
InChIKeyZBFINQLQHNNYGH-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.69
Rot. Bonds2

About 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 103344345) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID103344345
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1CNCC1c1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C13H21N3OS2/c1-7-4-14-5-10(7)13-15-12(16-17-13)11-6-18-8(2)9(3)19-11/h7-11,14H,4-6H2,1-3H3
InChIKeyZBFINQLQHNNYGH-UHFFFAOYSA-N
XLogP2.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 103344345) is 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1CNCC1c1nc(C2CSC(C)C(C)S2)no1.
What is the InChIKey of 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is ZBFINQLQHNNYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-7-4-14-5-10(7)13-15-12(16-17-13)11-6-18-8(2)9(3)19-11/h7-11,14H,4-6H2,1-3H3.
What are the key properties of 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 299.47 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103344345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).