2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole

C17H16N2O2S — CID 2812945

IUPAC2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(SCCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-14-7-9-15(10-8-14)22-12-11-16-18-19-17(21-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyKMLLHYSYPRQBKG-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.08
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole

2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2812945) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2812945
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(SCCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-14-7-9-15(10-8-14)22-12-11-16-18-19-17(21-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyKMLLHYSYPRQBKG-UHFFFAOYSA-N
XLogP4.08
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxybenzyl)-5-phenyl-1,3,4-oxadiazole
CID 13004922
2-Methoxy-6-(5-methyl-1,3,4-oxadiazol-2-yl)-10,10-dioxothioxanthen-9-one
CID 10428335
2-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 811665
Methyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl sulfide
CID 1484133
2-(2-phenoxyethylsulfanylmethyl)-5-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-1,3,4-oxadiazole
CID 9823530
2-[5-(3,5-Dimethyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-methoxy-phenyl)-ethanone
CID 648707
2-(Ethylthio)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 651410
2-{[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone
CID 807935
2-(4-Ethoxy-phenyl)-5-thiophen-2-yl-[1,3,4]oxadiazole
CID 865996
[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid p-tolyl ester
CID 1128407
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 2105398
2-{[5-(2-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}-1-phenylethanone
CID 2240780

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole (CID 2812945) is 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(SCCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KMLLHYSYPRQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-14-7-9-15(10-8-14)22-12-11-16-18-19-17(21-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole?
2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 312.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2812945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).