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

C13H23N3OS2 — CID 115385296

IUPAC1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCCC1SCCSC1c1noc(C(N)C(C)(C)C)n1
InChIInChI=1S/C13H23N3OS2/c1-5-8-9(19-7-6-18-8)11-15-12(17-16-11)10(14)13(2,3)4/h8-10H,5-7,14H2,1-4H3
InChIKeyOAIREZCDXTYQLS-UHFFFAOYSA-N
MW301.48 g/mol
LogP3.42
Rot. Bonds3

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

1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (PubChem CID 115385296) 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]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
PubChem CID115385296
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]-2,2-dimethylpropan-1-amine
SMILESCCC1SCCSC1c1noc(C(N)C(C)(C)C)n1
InChIInChI=1S/C13H23N3OS2/c1-5-8-9(19-7-6-18-8)11-15-12(17-16-11)10(14)13(2,3)4/h8-10H,5-7,14H2,1-4H3
InChIKeyOAIREZCDXTYQLS-UHFFFAOYSA-N
XLogP3.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
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]-2-methoxyethanamine
CID 115385390
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 115385316
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 79971098
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
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-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65415298
(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915448
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (CID 115385296) is 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is CCC1SCCSC1c1noc(C(N)C(C)(C)C)n1.
What is the InChIKey of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is OAIREZCDXTYQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-5-8-9(19-7-6-18-8)11-15-12(17-16-11)10(14)13(2,3)4/h8-10H,5-7,14H2,1-4H3.
What are the key properties of 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 301.48 g/mol, XLogP of 3.42, 3 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]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 115385296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).