1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C11H19N3OS2 — CID 115385015

IUPAC1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(C2SCCSC2C)no1
InChIInChI=1S/C11H19N3OS2/c1-3-4-8(12)11-13-10(14-15-11)9-7(2)16-5-6-17-9/h7-9H,3-6,12H2,1-2H3
InChIKeyGHQYUTWLURIDEU-UHFFFAOYSA-N
MW273.43 g/mol
LogP2.78
Rot. Bonds4

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

1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 115385015) has the molecular formula C11H19N3OS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID115385015
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC Name1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(C2SCCSC2C)no1
InChIInChI=1S/C11H19N3OS2/c1-3-4-8(12)11-13-10(14-15-11)9-7(2)16-5-6-17-9/h7-9H,3-6,12H2,1-2H3
InChIKeyGHQYUTWLURIDEU-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-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

(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915448
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113299900
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 115385316
1-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65402444
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
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]ethanamine
CID 115385268
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115384970
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102
(1S)-1-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145004
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 115385015) is 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCC(N)c1nc(C2SCCSC2C)no1.
What is the InChIKey of 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is GHQYUTWLURIDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-3-4-8(12)11-13-10(14-15-11)9-7(2)16-5-6-17-9/h7-9H,3-6,12H2,1-2H3.
What are the key properties of 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 273.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 115385015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).