5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

C20H17N3O2S — CID 50786069

IUPAC5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(CSCc2ccc(-c3nc(-c4cccnc4)no3)o2)cc1
InChIInChI=1S/C20H17N3O2S/c1-14-4-6-15(7-5-14)12-26-13-17-8-9-18(24-17)20-22-19(23-25-20)16-3-2-10-21-11-16/h2-11H,12-13H2,1H3
InChIKeyZGIITKHZNQZTGG-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.13
Rot. Bonds6

About 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 50786069) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID50786069
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(CSCc2ccc(-c3nc(-c4cccnc4)no3)o2)cc1
InChIInChI=1S/C20H17N3O2S/c1-14-4-6-15(7-5-14)12-26-13-17-8-9-18(24-17)20-22-19(23-25-20)16-3-2-10-21-11-16/h2-11H,12-13H2,1H3
InChIKeyZGIITKHZNQZTGG-UHFFFAOYSA-N
XLogP5.13
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 50786069) is 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is Cc1ccc(CSCc2ccc(-c3nc(-c4cccnc4)no3)o2)cc1.
What is the InChIKey of 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is ZGIITKHZNQZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-14-4-6-15(7-5-14)12-26-13-17-8-9-18(24-17)20-22-19(23-25-20)16-3-2-10-21-11-16/h2-11H,12-13H2,1H3.
What are the key properties of 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 363.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 50786069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).