2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile

C18H15ClN4OS — CID 4155384

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C18H15ClN4OS/c1-2-3-15-9-6-13(10-20)18(21-15)25-11-16-22-23-17(24-16)12-4-7-14(19)8-5-12/h4-9H,2-3,11H2,1H3
InChIKeyLIJNKGVXKRDTEH-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.90
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile (PubChem CID 4155384) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile
PubChem CID4155384
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C18H15ClN4OS/c1-2-3-15-9-6-13(10-20)18(21-15)25-11-16-22-23-17(24-16)12-4-7-14(19)8-5-12/h4-9H,2-3,11H2,1H3
InChIKeyLIJNKGVXKRDTEH-UHFFFAOYSA-N
XLogP4.90
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile (CID 4155384) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile is CCCc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile?
The InChIKey is LIJNKGVXKRDTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-2-3-15-9-6-13(10-20)18(21-15)25-11-16-22-23-17(24-16)12-4-7-14(19)8-5-12/h4-9H,2-3,11H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile has a molecular weight of 370.87 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile is sourced from PubChem (CID 4155384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).