N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C12H21N3O3S — CID 63351977

IUPACN-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCNC1CCCCCC1c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C12H21N3O3S/c1-13-10-7-5-3-4-6-9(10)12-14-11(15-18-12)8-19(2,16)17/h9-10,13H,3-8H2,1-2H3
InChIKeyAEURECAIYKQWIZ-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.25
Rot. Bonds4

About N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 63351977) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID63351977
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC NameN-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCNC1CCCCCC1c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C12H21N3O3S/c1-13-10-7-5-3-4-6-9(10)12-14-11(15-18-12)8-19(2,16)17/h9-10,13H,3-8H2,1-2H3
InChIKeyAEURECAIYKQWIZ-UHFFFAOYSA-N
XLogP1.25
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349124
2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylcyclopentan-1-amine
CID 63348240
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 79085090
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63352505
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 65144329
N-methyl-2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63352344
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 63892415
5-cyclopropyl-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47395992
N-methyl-2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 55203203
N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134418
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63347737
N-methyl-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63347343

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 63351977) is N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is CNC1CCCCCC1c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is AEURECAIYKQWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-13-10-7-5-3-4-6-9(10)12-14-11(15-18-12)8-19(2,16)17/h9-10,13H,3-8H2,1-2H3.
What are the key properties of N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 287.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 63351977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).