2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

C12H22N4O3S — CID 103746439

IUPAC2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCc1nc(CCNCC2CCCN(S(C)(=O)=O)C2)no1
InChIInChI=1S/C12H22N4O3S/c1-10-14-12(15-19-10)5-6-13-8-11-4-3-7-16(9-11)20(2,17)18/h11,13H,3-9H2,1-2H3
InChIKeyJKQBZXBZFUVLPU-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.18
Rot. Bonds6

About 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (PubChem CID 103746439) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
PubChem CID103746439
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCc1nc(CCNCC2CCCN(S(C)(=O)=O)C2)no1
InChIInChI=1S/C12H22N4O3S/c1-10-14-12(15-19-10)5-6-13-8-11-4-3-7-16(9-11)20(2,17)18/h11,13H,3-9H2,1-2H3
InChIKeyJKQBZXBZFUVLPU-UHFFFAOYSA-N
XLogP0.18
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 114185670
3-(hydroxymethyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1-sulfonamide
CID 106423465
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399661
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-sulfonamide
CID 106410338
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 79612857
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 106046270
1-(1-methylsulfonylpiperidin-3-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398693
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
N-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 55256456
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (CID 103746439) is 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is Cc1nc(CCNCC2CCCN(S(C)(=O)=O)C2)no1.
What is the InChIKey of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The InChIKey is JKQBZXBZFUVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-10-14-12(15-19-10)5-6-13-8-11-4-3-7-16(9-11)20(2,17)18/h11,13H,3-9H2,1-2H3.
What are the key properties of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine has a molecular weight of 302.40 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 103746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).