6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile

C17H14N4O3S — CID 133392550

IUPAC6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
SMILESCOc1ccc(Cc2nnc(Sc3cccc(C#N)n3)o2)cc1OC
InChIInChI=1S/C17H14N4O3S/c1-22-13-7-6-11(8-14(13)23-2)9-15-20-21-17(24-15)25-16-5-3-4-12(10-18)19-16/h3-8H,9H2,1-2H3
InChIKeySFCLEEMORGRODS-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.10
Rot. Bonds6

About 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile

6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile (PubChem CID 133392550) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
PubChem CID133392550
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
SMILESCOc1ccc(Cc2nnc(Sc3cccc(C#N)n3)o2)cc1OC
InChIInChI=1S/C17H14N4O3S/c1-22-13-7-6-11(8-14(13)23-2)9-15-20-21-17(24-15)25-16-5-3-4-12(10-18)19-16/h3-8H,9H2,1-2H3
InChIKeySFCLEEMORGRODS-UHFFFAOYSA-N
XLogP3.10
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

6-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391782
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558
2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
CID 8708174
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8707879
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
6-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133392662
2-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 82290567
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
CID 134065469
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62859269

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile (CID 133392550) is 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile is COc1ccc(Cc2nnc(Sc3cccc(C#N)n3)o2)cc1OC.
What is the InChIKey of 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile?
The InChIKey is SFCLEEMORGRODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-22-13-7-6-11(8-14(13)23-2)9-15-20-21-17(24-15)25-16-5-3-4-12(10-18)19-16/h3-8H,9H2,1-2H3.
What are the key properties of 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile?
6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile has a molecular weight of 354.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 133392550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).