2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole

C20H16FN3O4S — CID 51573743

IUPAC2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ncc(-c4ccc(F)cc4)o3)o2)cc1OC
InChIInChI=1S/C20H16FN3O4S/c1-25-15-8-5-13(9-16(15)26-2)19-23-24-20(28-19)29-11-18-22-10-17(27-18)12-3-6-14(21)7-4-12/h3-10H,11H2,1-2H3
InChIKeyHGFMZMARKLYCDW-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.84
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 51573743) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID51573743
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ncc(-c4ccc(F)cc4)o3)o2)cc1OC
InChIInChI=1S/C20H16FN3O4S/c1-25-15-8-5-13(9-16(15)26-2)19-23-24-20(28-19)29-11-18-22-10-17(27-18)12-3-6-14(21)7-4-12/h3-10H,11H2,1-2H3
InChIKeyHGFMZMARKLYCDW-UHFFFAOYSA-N
XLogP4.84
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 16764816
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480
2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 126807021
5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55593101
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 46693046
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 51573743) is 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ncc(-c4ccc(F)cc4)o3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is HGFMZMARKLYCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-25-15-8-5-13(9-16(15)26-2)19-23-24-20(28-19)29-11-18-22-10-17(27-18)12-3-6-14(21)7-4-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 413.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51573743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).