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

C11H19N3OS — CID 103972218

IUPAC3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
SMILESCSCCc1nc(C2CCCCCN2)no1
InChIInChI=1S/C11H19N3OS/c1-16-8-6-10-13-11(14-15-10)9-5-3-2-4-7-12-9/h9,12H,2-8H2,1H3
InChIKeyFRPMGBDVBQZXGA-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.18
Rot. Bonds4

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

3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole (PubChem CID 103972218) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
PubChem CID103972218
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
SMILESCSCCc1nc(C2CCCCCN2)no1
InChIInChI=1S/C11H19N3OS/c1-16-8-6-10-13-11(14-15-10)9-5-3-2-4-7-12-9/h9,12H,2-8H2,1H3
InChIKeyFRPMGBDVBQZXGA-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole (CID 103972218) is 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole is CSCCc1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
The InChIKey is FRPMGBDVBQZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-16-8-6-10-13-11(14-15-10)9-5-3-2-4-7-12-9/h9,12H,2-8H2,1H3.
What are the key properties of 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole has a molecular weight of 241.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103972218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).