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

C13H21N3OS2 — CID 115385189

IUPAC[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCC1SCCSC1c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C13H21N3OS2/c1-9-11(19-6-5-18-9)12-15-10(17-16-12)7-13(8-14)3-2-4-13/h9,11H,2-8,14H2,1H3
InChIKeyGVUQNQGKXLILPD-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.65
Rot. Bonds4

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

[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (PubChem CID 115385189) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
PubChem CID115385189
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCC1SCCSC1c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C13H21N3OS2/c1-9-11(19-6-5-18-9)12-15-10(17-16-12)7-13(8-14)3-2-4-13/h9,11H,2-8,14H2,1H3
InChIKeyGVUQNQGKXLILPD-UHFFFAOYSA-N
XLogP2.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 115385399
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
[1-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81164248
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
2-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308056
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutyl]methanamine
CID 81161290
[1-[[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
CID 65330933
N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389060

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The IUPAC name of [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (CID 115385189) is [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is CC1SCCSC1c1noc(CC2(CN)CCC2)n1.
What is the InChIKey of [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The InChIKey is GVUQNQGKXLILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-9-11(19-6-5-18-9)12-15-10(17-16-12)7-13(8-14)3-2-4-13/h9,11H,2-8,14H2,1H3.
What are the key properties of [1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine has a molecular weight of 299.47 g/mol, XLogP of 2.65, 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]methyl]cyclobutyl]methanamine is sourced from PubChem (CID 115385189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).