2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

C21H17N3O2S — CID 71212403

IUPAC2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIInChI=1S/C21H17N3O2S/c1-25-19-8-6-17(7-9-19)16-4-2-15(3-5-16)14-27-21-24-23-20(26-21)18-10-12-22-13-11-18/h2-13H,14H2,1H3
InChIKeyOTKVWQZLCANFNT-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.10
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 71212403) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID71212403
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESCOc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIInChI=1S/C21H17N3O2S/c1-25-19-8-6-17(7-9-19)16-4-2-15(3-5-16)14-27-21-24-23-20(26-21)18-10-12-22-13-11-18/h2-13H,14H2,1H3
InChIKeyOTKVWQZLCANFNT-UHFFFAOYSA-N
XLogP5.10
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 71212403) is 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is OTKVWQZLCANFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-25-19-8-6-17(7-9-19)16-4-2-15(3-5-16)14-27-21-24-23-20(26-21)18-10-12-22-13-11-18/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 375.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71212403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).