1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol

C12H21N3O2S2 — CID 115385220

IUPAC1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCCC1SCCSC1c1noc(CC(C)(O)CN)n1
InChIInChI=1S/C12H21N3O2S2/c1-3-8-10(19-5-4-18-8)11-14-9(17-15-11)6-12(2,16)7-13/h8,10,16H,3-7,13H2,1-2H3
InChIKeyCWOGOENVPPJKGB-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.62
Rot. Bonds5

About 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol

1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (PubChem CID 115385220) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
PubChem CID115385220
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCCC1SCCSC1c1noc(CC(C)(O)CN)n1
InChIInChI=1S/C12H21N3O2S2/c1-3-8-10(19-5-4-18-8)11-14-9(17-15-11)6-12(2,16)7-13/h8,10,16H,3-7,13H2,1-2H3
InChIKeyCWOGOENVPPJKGB-UHFFFAOYSA-N
XLogP1.62
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384942
1-amino-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66000793
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248
[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433828
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115385343

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (CID 115385220) is 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is CCC1SCCSC1c1noc(CC(C)(O)CN)n1.
What is the InChIKey of 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The InChIKey is CWOGOENVPPJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-3-8-10(19-5-4-18-8)11-14-9(17-15-11)6-12(2,16)7-13/h8,10,16H,3-7,13H2,1-2H3.
What are the key properties of 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol has a molecular weight of 303.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 115385220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).