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

C18H16N4OS — CID 4106397

IUPAC4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2nnc(-c3ccccc3)o2)c(C#N)c(C)c1C
InChIInChI=1S/C18H16N4OS/c1-11-12(2)15(9-19)18(20-13(11)3)24-10-16-21-22-17(23-16)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3
InChIKeyJGYXNFXXMHFLHA-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.22
Rot. Bonds4

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

4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 4106397) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID4106397
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2nnc(-c3ccccc3)o2)c(C#N)c(C)c1C
InChIInChI=1S/C18H16N4OS/c1-11-12(2)15(9-19)18(20-13(11)3)24-10-16-21-22-17(23-16)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3
InChIKeyJGYXNFXXMHFLHA-UHFFFAOYSA-N
XLogP4.22
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 4106397) is 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1nc(SCc2nnc(-c3ccccc3)o2)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is JGYXNFXXMHFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-12(2)15(9-19)18(20-13(11)3)24-10-16-21-22-17(23-16)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3.
What are the key properties of 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 4106397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).