4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile

C29H22N4O2S — CID 3131327

IUPAC4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N
InChIInChI=1S/C29H22N4O2S/c1-19-12-14-20(15-13-19)25-16-23(22-10-6-7-11-26(22)34-2)24(17-30)29(31-25)36-18-27-32-33-28(35-27)21-8-4-3-5-9-21/h3-16H,18H2,1-2H3
InChIKeyQCIYBLDHHUKDNJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.95
Rot. Bonds7

About 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile

4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 3131327) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID3131327
Molecular FormulaC29H22N4O2S
Molecular Weight490.59 g/mol
Exact Mass490.15
IUPAC Name4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N
InChIInChI=1S/C29H22N4O2S/c1-19-12-14-20(15-13-19)25-16-23(22-10-6-7-11-26(22)34-2)24(17-30)29(31-25)36-18-27-32-33-28(35-27)21-8-4-3-5-9-21/h3-16H,18H2,1-2H3
InChIKeyQCIYBLDHHUKDNJ-UHFFFAOYSA-N
XLogP6.95
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 3131327) is 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N.
What is the InChIKey of 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is QCIYBLDHHUKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S/c1-19-12-14-20(15-13-19)25-16-23(22-10-6-7-11-26(22)34-2)24(17-30)29(31-25)36-18-27-32-33-28(35-27)21-8-4-3-5-9-21/h3-16H,18H2,1-2H3.
What are the key properties of 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3131327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).