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

C17H13ClN4OS — CID 3686334

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C17H13ClN4OS/c1-10-7-11(2)20-17(14(10)8-19)24-9-15-21-22-16(23-15)12-3-5-13(18)6-4-12/h3-7H,9H2,1-2H3
InChIKeyCFVPXQPQWVZKAF-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.57
Rot. Bonds4

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3686334) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3686334
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C17H13ClN4OS/c1-10-7-11(2)20-17(14(10)8-19)24-9-15-21-22-16(23-15)12-3-5-13(18)6-4-12/h3-7H,9H2,1-2H3
InChIKeyCFVPXQPQWVZKAF-UHFFFAOYSA-N
XLogP4.57
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.57
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]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 3686334) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(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]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is CFVPXQPQWVZKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-10-7-11(2)20-17(14(10)8-19)24-9-15-21-22-16(23-15)12-3-5-13(18)6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 356.84 g/mol, XLogP of 4.57, 4 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]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3686334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).