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

C14H25N3OS — CID 83214094

IUPAC2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC(C)CSCc1noc(C2(C)CCCCC2N)n1
InChIInChI=1S/C14H25N3OS/c1-10(2)8-19-9-12-16-13(18-17-12)14(3)7-5-4-6-11(14)15/h10-11H,4-9,15H2,1-3H3
InChIKeyLLHAUFKAGZFGSH-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.12
Rot. Bonds5

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

2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 83214094) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID83214094
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC(C)CSCc1noc(C2(C)CCCCC2N)n1
InChIInChI=1S/C14H25N3OS/c1-10(2)8-19-9-12-16-13(18-17-12)14(3)7-5-4-6-11(14)15/h10-11H,4-9,15H2,1-3H3
InChIKeyLLHAUFKAGZFGSH-UHFFFAOYSA-N
XLogP3.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 83214094) is 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CC(C)CSCc1noc(C2(C)CCCCC2N)n1.
What is the InChIKey of 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is LLHAUFKAGZFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-10(2)8-19-9-12-16-13(18-17-12)14(3)7-5-4-6-11(14)15/h10-11H,4-9,15H2,1-3H3.
What are the key properties of 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 83214094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).