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

C12H21N3OS2 — CID 115385146

IUPACN-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(C2SCCSC2C)no1
InChIInChI=1S/C12H21N3OS2/c1-4-8(2)13-7-10-14-12(15-16-10)11-9(3)17-5-6-18-11/h8-9,11,13H,4-7H2,1-3H3
InChIKeyNOFOENHVODTXMU-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.87
Rot. Bonds5

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

N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 115385146) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID115385146
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC NameN-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(C2SCCSC2C)no1
InChIInChI=1S/C12H21N3OS2/c1-4-8(2)13-7-10-14-12(15-16-10)11-9(3)17-5-6-18-11/h8-9,11,13H,4-7H2,1-3H3
InChIKeyNOFOENHVODTXMU-UHFFFAOYSA-N
XLogP2.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389060
N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389077
N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 64982225
N-[[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 65401429
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915448
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113299900
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
N-[[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 65401010
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 115385146) is N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1nc(C2SCCSC2C)no1.
What is the InChIKey of N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is NOFOENHVODTXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-4-8(2)13-7-10-14-12(15-16-10)11-9(3)17-5-6-18-11/h8-9,11,13H,4-7H2,1-3H3.
What are the key properties of N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 115385146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).