2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

C13H23N3OS2 — CID 103344504

IUPAC2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(C)(N)c1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C13H23N3OS2/c1-5-6-13(4,14)12-15-11(16-17-12)10-7-18-8(2)9(3)19-10/h8-10H,5-7,14H2,1-4H3
InChIKeyGAPONBZHEUAQCA-UHFFFAOYSA-N
MW301.48 g/mol
LogP3.34
Rot. Bonds4

About 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 103344504) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID103344504
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(C)(N)c1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C13H23N3OS2/c1-5-6-13(4,14)12-15-11(16-17-12)10-7-18-8(2)9(3)19-10/h8-10H,5-7,14H2,1-4H3
InChIKeyGAPONBZHEUAQCA-UHFFFAOYSA-N
XLogP3.34
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine with MolForge

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Related Compounds

2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107925090
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 103344337
5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344279
2-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65415327
5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344561
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103344483
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115384970
[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 103344447

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 103344504) is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCCC(C)(N)c1nc(C2CSC(C)C(C)S2)no1.
What is the InChIKey of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is GAPONBZHEUAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-5-6-13(4,14)12-15-11(16-17-12)10-7-18-8(2)9(3)19-10/h8-10H,5-7,14H2,1-4H3.
What are the key properties of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 301.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 103344504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).