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

C14H23N3OS2 — CID 103344483

IUPAC4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1SCC(c2noc(C3CCC(N)CC3)n2)SC1C
InChIInChI=1S/C14H23N3OS2/c1-8-9(2)20-12(7-19-8)13-16-14(18-17-13)10-3-5-11(15)6-4-10/h8-12H,3-7,15H2,1-2H3
InChIKeyOVHDQOXXVMUUMD-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.35
Rot. Bonds2

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

4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 103344483) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID103344483
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1SCC(c2noc(C3CCC(N)CC3)n2)SC1C
InChIInChI=1S/C14H23N3OS2/c1-8-9(2)20-12(7-19-8)13-16-14(18-17-13)10-3-5-11(15)6-4-10/h8-12H,3-7,15H2,1-2H3
InChIKeyOVHDQOXXVMUUMD-UHFFFAOYSA-N
XLogP3.35
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 103346919
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 103344345
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896
(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103344512
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65395750
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 115385201
5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344561

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 103344483) is 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CC1SCC(c2noc(C3CCC(N)CC3)n2)SC1C.
What is the InChIKey of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is OVHDQOXXVMUUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-8-9(2)20-12(7-19-8)13-16-14(18-17-13)10-3-5-11(15)6-4-10/h8-12H,3-7,15H2,1-2H3.
What are the key properties of 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 313.49 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 103344483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).