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

C14H23N3OS2 — CID 106483591

IUPAC2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESCC1SCCSC1c1noc(CC2CCCCC2N)n1
InChIInChI=1S/C14H23N3OS2/c1-9-13(20-7-6-19-9)14-16-12(18-17-14)8-10-4-2-3-5-11(10)15/h9-11,13H,2-8,15H2,1H3
InChIKeyIMCPCKVSWNNBSQ-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.04
Rot. Bonds3

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

2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (PubChem CID 106483591) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
PubChem CID106483591
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESCC1SCCSC1c1noc(CC2CCCCC2N)n1
InChIInChI=1S/C14H23N3OS2/c1-9-13(20-7-6-19-9)14-16-12(18-17-14)8-10-4-2-3-5-11(10)15/h9-11,13H,2-8,15H2,1H3
InChIKeyIMCPCKVSWNNBSQ-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483412
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385189
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483485
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 115385399
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-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 115385146
2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483360
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (CID 106483591) is 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is CC1SCCSC1c1noc(CC2CCCCC2N)n1.
What is the InChIKey of 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The InChIKey is IMCPCKVSWNNBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-9-13(20-7-6-19-9)14-16-12(18-17-14)8-10-4-2-3-5-11(10)15/h9-11,13H,2-8,15H2,1H3.
What are the key properties of 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine has a molecular weight of 313.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 106483591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).