4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile

C18H14FN3O3S — CID 17484207

IUPAC4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile
SMILESCOc1ccc(-c2nnc(SCc3ccc(C#N)cc3F)o2)c(OC)c1
InChIInChI=1S/C18H14FN3O3S/c1-23-13-5-6-14(16(8-13)24-2)17-21-22-18(25-17)26-10-12-4-3-11(9-20)7-15(12)19/h3-8H,10H2,1-2H3
InChIKeyXZYLKQQTTQYROZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.06
Rot. Bonds6

About 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile

4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 17484207) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID17484207
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile
SMILESCOc1ccc(-c2nnc(SCc3ccc(C#N)cc3F)o2)c(OC)c1
InChIInChI=1S/C18H14FN3O3S/c1-23-13-5-6-14(16(8-13)24-2)17-21-22-18(25-17)26-10-12-4-3-11(9-20)7-15(12)19/h3-8H,10H2,1-2H3
InChIKeyXZYLKQQTTQYROZ-UHFFFAOYSA-N
XLogP4.06
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 9067334
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
2-(2,4-dimethoxyphenyl)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 47073144
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7170619
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 34720386
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 24661659
N-(3,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661300
N-(2,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661301
(2S)-N-(4-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7534374
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18286458

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile (CID 17484207) is 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile is COc1ccc(-c2nnc(SCc3ccc(C#N)cc3F)o2)c(OC)c1.
What is the InChIKey of 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is XZYLKQQTTQYROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-23-13-5-6-14(16(8-13)24-2)17-21-22-18(25-17)26-10-12-4-3-11(9-20)7-15(12)19/h3-8H,10H2,1-2H3.
What are the key properties of 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile?
4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 371.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 17484207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).