[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine

C14H23N3OS2 — CID 115385389

IUPAC[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCCC1SCCSC1c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C14H23N3OS2/c1-2-10-12(20-7-6-19-10)13-16-11(18-17-13)8-14(9-15)4-3-5-14/h10,12H,2-9,15H2,1H3
InChIKeyNRJFVANGFONWSS-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.04
Rot. Bonds5

About [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine

[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (PubChem CID 115385389) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
PubChem CID115385389
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCCC1SCCSC1c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C14H23N3OS2/c1-2-10-12(20-7-6-19-10)13-16-11(18-17-13)8-14(9-15)4-3-5-14/h10,12H,2-9,15H2,1H3
InChIKeyNRJFVANGFONWSS-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385189
[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433828
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115385220
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384942
[1-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81164248
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]ethanamine
CID 115385268
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248
ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 115385428
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115385343
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The IUPAC name of [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (CID 115385389) is [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is CCC1SCCSC1c1noc(CC2(CN)CCC2)n1.
What is the InChIKey of [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The InChIKey is NRJFVANGFONWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-2-10-12(20-7-6-19-10)13-16-11(18-17-13)8-14(9-15)4-3-5-14/h10,12H,2-9,15H2,1H3.
What are the key properties of [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine has a molecular weight of 313.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is sourced from PubChem (CID 115385389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).