3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole

C18H16N4O3S2 — CID 78853499

IUPAC3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CS(=O)Cc3nc(-c4cccs4)no3)n2)cc1
InChIInChI=1S/C18H16N4O3S2/c1-2-12-5-7-13(8-6-12)17-19-15(24-21-17)10-27(23)11-16-20-18(22-25-16)14-4-3-9-26-14/h3-9H,2,10-11H2,1H3
InChIKeyALSKQZVPGPDHFO-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.86
Rot. Bonds7

About 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole

3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole (PubChem CID 78853499) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole
PubChem CID78853499
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CS(=O)Cc3nc(-c4cccs4)no3)n2)cc1
InChIInChI=1S/C18H16N4O3S2/c1-2-12-5-7-13(8-6-12)17-19-15(24-21-17)10-27(23)11-16-20-18(22-25-16)14-4-3-9-26-14/h3-9H,2,10-11H2,1H3
InChIKeyALSKQZVPGPDHFO-UHFFFAOYSA-N
XLogP3.86
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]ethanesulfonamide
CID 110323231
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864576
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
5-chloro-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 60984935
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfinyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 78853235
1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 43358218
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18269391
1,1-difluoro-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346751
(2R)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 27261231
3-(4-methylphenyl)-5-[[(R)-2-(4-methyl-1,3-thiazol-5-yl)ethylsulfinyl]methyl]-1,2,4-oxadiazole
CID 97222701

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole (CID 78853499) is 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole is CCc1ccc(-c2noc(CS(=O)Cc3nc(-c4cccs4)no3)n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole?
The InChIKey is ALSKQZVPGPDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-2-12-5-7-13(8-6-12)17-19-15(24-21-17)10-27(23)11-16-20-18(22-25-16)14-4-3-9-26-14/h3-9H,2,10-11H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole?
3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole has a molecular weight of 400.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78853499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).