[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C20H24N3OS+ — CID 8594944

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCc1ccc(-c2noc(C[NH+](C)Cc3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C20H23N3OS/c1-4-15-5-9-17(10-6-15)20-21-19(24-22-20)14-23(2)13-16-7-11-18(25-3)12-8-16/h5-12H,4,13-14H2,1-3H3/p+1
InChIKeyKPFNWPKWSADSJZ-UHFFFAOYSA-O
MW354.50 g/mol
LogP3.24
Rot. Bonds7

About [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8594944) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8594944
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCc1ccc(-c2noc(C[NH+](C)Cc3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C20H23N3OS/c1-4-15-5-9-17(10-6-15)20-21-19(24-22-20)14-23(2)13-16-7-11-18(25-3)12-8-16/h5-12H,4,13-14H2,1-3H3/p+1
InChIKeyKPFNWPKWSADSJZ-UHFFFAOYSA-O
XLogP3.24
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 9198972
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 106850007
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9043829
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
1-ethyl-4-methylsulfanylbenzene
CID 142218139
5-chloro-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 60984935
2-(4-ethylphenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526492
N-ethyl-N'-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]oxamide
CID 47093633

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8594944) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CCc1ccc(-c2noc(C[NH+](C)Cc3ccc(SC)cc3)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is KPFNWPKWSADSJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3OS/c1-4-15-5-9-17(10-6-15)20-21-19(24-22-20)14-23(2)13-16-7-11-18(25-3)12-8-16/h5-12H,4,13-14H2,1-3H3/p+1.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 354.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8594944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).