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

C13H21N3OS — CID 65139664

IUPAC5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
SMILESC1CCC(SCc2noc(CC3CNC3)n2)CC1
InChIInChI=1S/C13H21N3OS/c1-2-4-11(5-3-1)18-9-12-15-13(17-16-12)6-10-7-14-8-10/h10-11,14H,1-9H2
InChIKeyJSNKKOZPXBQRLA-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.40
Rot. Bonds5

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

5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65139664) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65139664
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
SMILESC1CCC(SCc2noc(CC3CNC3)n2)CC1
InChIInChI=1S/C13H21N3OS/c1-2-4-11(5-3-1)18-9-12-15-13(17-16-12)6-10-7-14-8-10/h10-11,14H,1-9H2
InChIKeyJSNKKOZPXBQRLA-UHFFFAOYSA-N
XLogP2.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azetidin-3-yl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 79316568
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482965
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 65140557
5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142038
3-(cyclopentylsulfanylmethyl)-5-(2-piperidin-3-ylpropyl)-1,2,4-oxadiazole
CID 81048201
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65144227
1-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 65140812
3-(cyclopentylsulfanylmethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911863
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65139161
3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65140245

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole (CID 65139664) is 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole is C1CCC(SCc2noc(CC3CNC3)n2)CC1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is JSNKKOZPXBQRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-4-11(5-3-1)18-9-12-15-13(17-16-12)6-10-7-14-8-10/h10-11,14H,1-9H2.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 267.40 g/mol, XLogP of 2.40, 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-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65139664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).