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

C13H17N3OS — CID 79205628

IUPACN-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCSc1ccccc1-c1nc(CNC(C)C)no1
InChIInChI=1S/C13H17N3OS/c1-9(2)14-8-12-15-13(17-16-12)10-6-4-5-7-11(10)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyNMMJSLMADTYEBG-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.96
Rot. Bonds5

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

N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 79205628) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID79205628
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCSc1ccccc1-c1nc(CNC(C)C)no1
InChIInChI=1S/C13H17N3OS/c1-9(2)14-8-12-15-13(17-16-12)10-6-4-5-7-11(10)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyNMMJSLMADTYEBG-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-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-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 79205628) is N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CSc1ccccc1-c1nc(CNC(C)C)no1.
What is the InChIKey of N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is NMMJSLMADTYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)14-8-12-15-13(17-16-12)10-6-4-5-7-11(10)18-3/h4-7,9,14H,8H2,1-3H3.
What are the key properties of N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 79205628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).