5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole

C11H19N3OS — CID 65131185

IUPAC5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCSCc1noc(C2CCCCCN2)n1
InChIInChI=1S/C11H19N3OS/c1-2-16-8-10-13-11(15-14-10)9-6-4-3-5-7-12-9/h9,12H,2-8H2,1H3
InChIKeyUHICZBQROCSFFM-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.53
Rot. Bonds4

About 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole

5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65131185) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65131185
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCSCc1noc(C2CCCCCN2)n1
InChIInChI=1S/C11H19N3OS/c1-2-16-8-10-13-11(15-14-10)9-6-4-3-5-7-12-9/h9,12H,2-8H2,1H3
InChIKeyUHICZBQROCSFFM-UHFFFAOYSA-N
XLogP2.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94552140
3-(ethoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915006
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900602
3-(methoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94068988
3-(cyclopropylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832637
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914882
3-(ethylsulfanylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 65131299
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 65129782
3-(oxolan-2-ylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832525
3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
5-(azepan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808240
5-(azocan-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 114239831

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole (CID 65131185) is 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole is CCSCc1noc(C2CCCCCN2)n1.
What is the InChIKey of 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is UHICZBQROCSFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-16-8-10-13-11(15-14-10)9-6-4-3-5-7-12-9/h9,12H,2-8H2,1H3.
What are the key properties of 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 241.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65131185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).