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

C13H23N3OS2 — CID 115389060

IUPACN-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)CCc1nc(C2SCCSC2C)no1
InChIInChI=1S/C13H23N3OS2/c1-4-14-9(2)5-6-11-15-13(16-17-11)12-10(3)18-7-8-19-12/h9-10,12,14H,4-8H2,1-3H3
InChIKeyGWBKRLHBFRCQLH-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.91
Rot. Bonds6

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

N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 115389060) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID115389060
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC NameN-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)CCc1nc(C2SCCSC2C)no1
InChIInChI=1S/C13H23N3OS2/c1-4-14-9(2)5-6-11-15-13(16-17-11)12-10(3)18-7-8-19-12/h9-10,12,14H,4-8H2,1-3H3
InChIKeyGWBKRLHBFRCQLH-UHFFFAOYSA-N
XLogP2.91
TPSA50.95 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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 115385146
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 65425572
N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389077
N-ethyl-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65330259
N-ethyl-4-[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65400186
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115385015
[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385189
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
N-ethyl-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348217

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 115389060) is N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(C)CCc1nc(C2SCCSC2C)no1.
What is the InChIKey of N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is GWBKRLHBFRCQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-4-14-9(2)5-6-11-15-13(16-17-11)12-10(3)18-7-8-19-12/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 301.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 115389060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).