1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

C8H15N3O3S — CID 104521895

IUPAC1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(N)Cc1noc(C(C)S(C)(=O)=O)n1
InChIInChI=1S/C8H15N3O3S/c1-5(9)4-7-10-8(14-11-7)6(2)15(3,12)13/h5-6H,4,9H2,1-3H3
InChIKeyKNQHTBMMFDEADQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.06
Rot. Bonds4

About 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 104521895) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID104521895
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(N)Cc1noc(C(C)S(C)(=O)=O)n1
InChIInChI=1S/C8H15N3O3S/c1-5(9)4-7-10-8(14-11-7)6(2)15(3,12)13/h5-6H,4,9H2,1-3H3
InChIKeyKNQHTBMMFDEADQ-UHFFFAOYSA-N
XLogP0.06
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660464
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104521857
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352639
(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904314
(1R)-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565561
(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62472893
4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905697
1-(5-propyl-1,2,4-oxadiazol-3-yl)propan-2-amine
CID 62653406
2-cyclopropyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 112735076
2-methylsulfonyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 83290514

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 104521895) is 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is CC(N)Cc1noc(C(C)S(C)(=O)=O)n1.
What is the InChIKey of 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is KNQHTBMMFDEADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-5(9)4-7-10-8(14-11-7)6(2)15(3,12)13/h5-6H,4,9H2,1-3H3.
What are the key properties of 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 233.29 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 104521895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).