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

C27H18N4OS — CID 3120414

IUPAC4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C27H18N4OS/c28-17-23-22(19-10-4-1-5-11-19)16-24(20-12-6-2-7-13-20)29-27(23)33-18-25-30-31-26(32-25)21-14-8-3-9-15-21/h1-16H,18H2
InChIKeyLOFPBEUCAOSEMV-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.63
Rot. Bonds6

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

4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 3120414) has the molecular formula C27H18N4OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID3120414
Molecular FormulaC27H18N4OS
Molecular Weight446.54 g/mol
Exact Mass446.12
IUPAC Name4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C27H18N4OS/c28-17-23-22(19-10-4-1-5-11-19)16-24(20-12-6-2-7-13-20)29-27(23)33-18-25-30-31-26(32-25)21-14-8-3-9-15-21/h1-16H,18H2
InChIKeyLOFPBEUCAOSEMV-UHFFFAOYSA-N
XLogP6.63
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 3120414) is 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is LOFPBEUCAOSEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4OS/c28-17-23-22(19-10-4-1-5-11-19)16-24(20-12-6-2-7-13-20)29-27(23)33-18-25-30-31-26(32-25)21-14-8-3-9-15-21/h1-16H,18H2.
What are the key properties of 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 446.54 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3120414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).