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

C13H15N3OS — CID 65142038

IUPAC5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(SCc2noc(CC3CNC3)n2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-4-11(5-3-1)18-9-12-15-13(17-16-12)6-10-7-14-8-10/h1-5,10,14H,6-9H2
InChIKeyRLUDTLLLQGFKDR-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.12
Rot. Bonds5

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

5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65142038) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65142038
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(SCc2noc(CC3CNC3)n2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-4-11(5-3-1)18-9-12-15-13(17-16-12)6-10-7-14-8-10/h1-5,10,14H,6-9H2
InChIKeyRLUDTLLLQGFKDR-UHFFFAOYSA-N
XLogP2.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(phenylsulfanylmethyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608667
2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66434620
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66039444
3-[(4-fluorophenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66071556
3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66111966
5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 65139664
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
4-[[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 64611456
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
3-benzyl-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62688942
(3S,5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912338

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 65142038) is 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is c1ccc(SCc2noc(CC3CNC3)n2)cc1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is RLUDTLLLQGFKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-4-11(5-3-1)18-9-12-15-13(17-16-12)6-10-7-14-8-10/h1-5,10,14H,6-9H2.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 261.35 g/mol, XLogP of 2.12, 5 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-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65142038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).