5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

C13H15N3OS — CID 106847359

IUPAC5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CC3CNC3)n2)cc1
InChIInChI=1S/C13H15N3OS/c1-18-11-4-2-10(3-5-11)13-15-12(17-16-13)6-9-7-14-8-9/h2-5,9,14H,6-8H2,1H3
InChIKeySTSHVBRUNKGXOY-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.22
Rot. Bonds4

About 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 106847359) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID106847359
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CC3CNC3)n2)cc1
InChIInChI=1S/C13H15N3OS/c1-18-11-4-2-10(3-5-11)13-15-12(17-16-13)6-9-7-14-8-9/h2-5,9,14H,6-8H2,1H3
InChIKeySTSHVBRUNKGXOY-UHFFFAOYSA-N
XLogP2.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434
5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
3-[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 113310677
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120842104
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
5-(azetidin-3-ylmethyl)-3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 64611874
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 106847387
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 106847359) is 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(CC3CNC3)n2)cc1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is STSHVBRUNKGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-18-11-4-2-10(3-5-11)13-15-12(17-16-13)6-9-7-14-8-9/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 261.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 106847359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).