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

C18H15ClN4OS — CID 4184997

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c(C)c1C
InChIInChI=1S/C18H15ClN4OS/c1-10-11(2)15(8-20)18(21-12(10)3)25-9-16-22-23-17(24-16)13-4-6-14(19)7-5-13/h4-7H,9H2,1-3H3
InChIKeyXVOMDKDBRIXXKK-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.87
Rot. Bonds4

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 4184997) 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]-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID4184997
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c(C)c1C
InChIInChI=1S/C18H15ClN4OS/c1-10-11(2)15(8-20)18(21-12(10)3)25-9-16-22-23-17(24-16)13-4-6-14(19)7-5-13/h4-7H,9H2,1-3H3
InChIKeyXVOMDKDBRIXXKK-UHFFFAOYSA-N
XLogP4.87
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile (CID 4184997) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c(C)c1C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is XVOMDKDBRIXXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-10-11(2)15(8-20)18(21-12(10)3)25-9-16-22-23-17(24-16)13-4-6-14(19)7-5-13/h4-7H,9H2,1-3H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 370.87 g/mol, XLogP of 4.87, 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]-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 4184997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).