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

C12H20N4OS — CID 116808059

IUPAC3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
SMILESC1CCCN(c2noc(C3CSCCN3)n2)CC1
InChIInChI=1S/C12H20N4OS/c1-2-4-7-16(6-3-1)12-14-11(17-15-12)10-9-18-8-5-13-10/h10,13H,1-9H2
InChIKeyOXLKBQRNYNIJJE-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.83
Rot. Bonds2

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

3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole (PubChem CID 116808059) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
PubChem CID116808059
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
SMILESC1CCCN(c2noc(C3CSCCN3)n2)CC1
InChIInChI=1S/C12H20N4OS/c1-2-4-7-16(6-3-1)12-14-11(17-15-12)10-9-18-8-5-13-10/h10,13H,1-9H2
InChIKeyOXLKBQRNYNIJJE-UHFFFAOYSA-N
XLogP1.83
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-piperidin-1-yl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915206
3-piperidin-1-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116807073
5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole
CID 116807687
5-thiomorpholin-3-yl-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 82905084
3-(azepan-1-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743714
3-piperidin-1-yl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl)-1,2,4-oxadiazole
CID 116807334
3-(2-methoxybutan-2-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 116740470
5-thiomorpholin-3-yl-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 82904776
3-(4,4-dimethylcyclohexyl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 82905089
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]morpholine
CID 116807932
3-(5-thiomorpholin-3-yl-1,2,4-oxadiazol-3-yl)phenol
CID 82624502
N-ethyl-4-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 116809201

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole (CID 116808059) is 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole is C1CCCN(c2noc(C3CSCCN3)n2)CC1.
What is the InChIKey of 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
The InChIKey is OXLKBQRNYNIJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-4-7-16(6-3-1)12-14-11(17-15-12)10-9-18-8-5-13-10/h10,13H,1-9H2.
What are the key properties of 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole has a molecular weight of 268.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 116808059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).