2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile

C20H19N3O3S — CID 78732078

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCOc1cc(OC)cc(-c2nnc(SC(C#N)Cc3ccc(C)cc3)o2)c1
InChIInChI=1S/C20H19N3O3S/c1-13-4-6-14(7-5-13)8-18(12-21)27-20-23-22-19(26-20)15-9-16(24-2)11-17(10-15)25-3/h4-7,9-11,18H,8H2,1-3H3
InChIKeyIRZVTQILHPCDOA-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.29
Rot. Bonds7

About 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (PubChem CID 78732078) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
PubChem CID78732078
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
SMILESCOc1cc(OC)cc(-c2nnc(SC(C#N)Cc3ccc(C)cc3)o2)c1
InChIInChI=1S/C20H19N3O3S/c1-13-4-6-14(7-5-13)8-18(12-21)27-20-23-22-19(26-20)15-9-16(24-2)11-17(10-15)25-3/h4-7,9-11,18H,8H2,1-3H3
InChIKeyIRZVTQILHPCDOA-UHFFFAOYSA-N
XLogP4.29
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 8520857
methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7683539
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
CID 8004503
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 7418461
2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7418570
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7418568
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 8602749
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7251020

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile (CID 78732078) is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is COc1cc(OC)cc(-c2nnc(SC(C#N)Cc3ccc(C)cc3)o2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
The InChIKey is IRZVTQILHPCDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-4-6-14(7-5-13)8-18(12-21)27-20-23-22-19(26-20)15-9-16(24-2)11-17(10-15)25-3/h4-7,9-11,18H,8H2,1-3H3.
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile?
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile has a molecular weight of 381.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 78732078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).