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

C18H20N3OS+ — CID 9198972

IUPACmethyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)Cc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C18H19N3OS/c1-21(12-14-8-10-16(23-2)11-9-14)13-17-19-18(20-22-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/p+1
InChIKeyIWUAKKTYZQAZGN-UHFFFAOYSA-O
MW326.45 g/mol
LogP2.67
Rot. Bonds6

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

methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium (PubChem CID 9198972) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
PubChem CID9198972
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC Namemethyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)Cc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C18H19N3OS/c1-21(12-14-8-10-16(23-2)11-9-14)13-17-19-18(20-22-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/p+1
InChIKeyIWUAKKTYZQAZGN-UHFFFAOYSA-O
XLogP2.67
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594944
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 9037057
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 106850007
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 106847387
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
The IUPAC name of methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium (CID 9198972) is methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium.
What is the SMILES notation for methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
The canonical SMILES for methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium is CSc1ccc(C[NH+](C)Cc2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
The InChIKey is IWUAKKTYZQAZGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-21(12-14-8-10-16(23-2)11-9-14)13-17-19-18(20-22-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/p+1.
What are the key properties of methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium?
methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium has a molecular weight of 326.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium is sourced from PubChem (CID 9198972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).