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

C16H11ClN4OS — CID 3563955

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C16H11ClN4OS/c1-10-2-3-12(8-18)16(19-10)23-9-14-20-21-15(22-14)11-4-6-13(17)7-5-11/h2-7H,9H2,1H3
InChIKeyFBIGHKWHILDJQV-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.26
Rot. Bonds4

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 3563955) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID3563955
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C16H11ClN4OS/c1-10-2-3-12(8-18)16(19-10)23-9-14-20-21-15(22-14)11-4-6-13(17)7-5-11/h2-7H,9H2,1H3
InChIKeyFBIGHKWHILDJQV-UHFFFAOYSA-N
XLogP4.26
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4,6-Dimethyl-2-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-nicotinonitrile
CID 848023
4,6-Dimethyl-2-({[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-YL]methyl}sulfanyl)pyridine-3-carbonitrile
CID 1144479
4,6-Diphenyl-2-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-nicotinonitrile
CID 3120414
2-(4-Chlorophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 17415562
2-(4-Chlorophenyl)-5-[(6-methyl-2-pyridinyl)methylsulfanyl]-1,3,4-oxadiazole
CID 60182281
4,5,6-Trimethyl-2-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}-3-pyridyl cyanide
CID 4106397
6-Methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4547360
4,6-Dimethyl-2-{[5-(4-nitrophenyl)(1,3,4-oxadiazol-2-yl)]methylthio}pyridine-3-carbonitrile
CID 1144480
2-[[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 3686334
2-[[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-propylpyridine-3-carbonitrile
CID 4155384
2-({[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-4,5,6-trimethylnicotinonitrile
CID 4184997
4,5,6-Trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 5101463

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 3563955) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile is Cc1ccc(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-methylpyridine-3-carbonitrile?
The InChIKey is FBIGHKWHILDJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c1-10-2-3-12(8-18)16(19-10)23-9-14-20-21-15(22-14)11-4-6-13(17)7-5-11/h2-7H,9H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 342.81 g/mol, XLogP of 4.26, 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]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 3563955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).