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

C8H13N3O3S — CID 79276390

IUPACN-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H13N3O3S/c1-3-4-9-5-8-10-7(11-14-8)6-15(2,12)13/h3,9H,1,4-6H2,2H3
InChIKeyRQXQIOWPSFFEME-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.11
Rot. Bonds6

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

N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 79276390) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID79276390
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC NameN-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H13N3O3S/c1-3-4-9-5-8-10-7(11-14-8)6-15(2,12)13/h3,9H,1,4-6H2,2H3
InChIKeyRQXQIOWPSFFEME-UHFFFAOYSA-N
XLogP-0.11
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 79276390) is N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(CS(C)(=O)=O)no1.
What is the InChIKey of N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is RQXQIOWPSFFEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-3-4-9-5-8-10-7(11-14-8)6-15(2,12)13/h3,9H,1,4-6H2,2H3.
What are the key properties of N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 231.28 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 79276390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).