5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole

C13H21N3OS2 — CID 103344561

IUPAC5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCC1SCC(c2noc(C(C)C3CNC3)n2)SC1C
InChIInChI=1S/C13H21N3OS2/c1-7(10-4-14-5-10)13-15-12(16-17-13)11-6-18-8(2)9(3)19-11/h7-11,14H,4-6H2,1-3H3
InChIKeyRXXLMWBTUBWJEM-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.69
Rot. Bonds3

About 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole

5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (PubChem CID 103344561) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
PubChem CID103344561
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCC1SCC(c2noc(C(C)C3CNC3)n2)SC1C
InChIInChI=1S/C13H21N3OS2/c1-7(10-4-14-5-10)13-15-12(16-17-13)11-6-18-8(2)9(3)19-11/h7-11,14H,4-6H2,1-3H3
InChIKeyRXXLMWBTUBWJEM-UHFFFAOYSA-N
XLogP2.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

Analyze 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344279
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500717
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 103344345
5-[1-(azetidin-3-yl)ethyl]-3-cyclooctyl-1,2,4-oxadiazole
CID 116682608
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103344504
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103344483
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103344549
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474

Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (CID 103344561) is 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is CC1SCC(c2noc(C(C)C3CNC3)n2)SC1C.
What is the InChIKey of 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The InChIKey is RXXLMWBTUBWJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-7(10-4-14-5-10)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 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole has a molecular weight of 299.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103344561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).