1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

C13H23N3OS2 — CID 115389117

IUPAC1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(N)Cc1nc(C2SCCSC2CC)no1
InChIInChI=1S/C13H23N3OS2/c1-3-5-9(14)8-11-15-13(16-17-11)12-10(4-2)18-6-7-19-12/h9-10,12H,3-8,14H2,1-2H3
InChIKeyJTVWDTBMILQXTB-UHFFFAOYSA-N
MW301.48 g/mol
LogP3.04
Rot. Bonds6

About 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 115389117) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID115389117
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(N)Cc1nc(C2SCCSC2CC)no1
InChIInChI=1S/C13H23N3OS2/c1-3-5-9(14)8-11-15-13(16-17-11)12-10(4-2)18-6-7-19-12/h9-10,12H,3-8,14H2,1-2H3
InChIKeyJTVWDTBMILQXTB-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 115389103
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
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158
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]methyl]pyrazol-4-amine
CID 115385248
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 115385390
[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]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]pentan-2-amine?
The IUPAC name of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 115389117) is 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCCC(N)Cc1nc(C2SCCSC2CC)no1.
What is the InChIKey of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is JTVWDTBMILQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-3-5-9(14)8-11-15-13(16-17-11)12-10(4-2)18-6-7-19-12/h9-10,12H,3-8,14H2,1-2H3.
What are the key properties of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 301.48 g/mol, XLogP of 3.04, 6 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]pentan-2-amine is sourced from PubChem (CID 115389117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).