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

C22H22N3OS+ — CID 8864576

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCCc1ccc(-c2noc(C[NH2+][C@H](c3ccccc3)c3cccs3)n2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-16-10-12-18(13-11-16)22-24-20(26-25-22)15-23-21(19-9-6-14-27-19)17-7-4-3-5-8-17/h3-14,21,23H,2,15H2,1H3/p+1/t21-/m1/s1
InChIKeyRHJFOPYEDSJDKW-OAQYLSRUSA-O
MW376.51 g/mol
LogP4.21
Rot. Bonds7

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

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8864576) has the molecular formula C22H22N3OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8864576
Molecular FormulaC22H22N3OS+
Molecular Weight376.51 g/mol
Exact Mass376.15
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCCc1ccc(-c2noc(C[NH2+][C@H](c3ccccc3)c3cccs3)n2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-16-10-12-18(13-11-16)22-24-20(26-25-22)15-23-21(19-9-6-14-27-19)17-7-4-3-5-8-17/h3-14,21,23H,2,15H2,1H3/p+1/t21-/m1/s1
InChIKeyRHJFOPYEDSJDKW-OAQYLSRUSA-O
XLogP4.21
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868523
[(1R)-1-(3,4-difluorophenyl)ethyl]-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium
CID 8638317
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051494
3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole
CID 78853499
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863848
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 8867233
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863492
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
5-chloro-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 60984935
[(R)-phenyl(thiophen-2-yl)methyl]-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]azanium
CID 8866823

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 8864576) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium is CCc1ccc(-c2noc(C[NH2+][C@H](c3ccccc3)c3cccs3)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is RHJFOPYEDSJDKW-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H21N3OS/c1-2-16-10-12-18(13-11-16)22-24-20(26-25-22)15-23-21(19-9-6-14-27-19)17-7-4-3-5-8-17/h3-14,21,23H,2,15H2,1H3/p+1/t21-/m1/s1.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 376.51 g/mol, XLogP of 4.21, 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-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8864576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).