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

C20H16FN3O2S — CID 8845401

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)o2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-12-3-5-15(6-4-12)19-22-23-20(25-19)27-11-17-13(2)18(26-24-17)14-7-9-16(21)10-8-14/h3-10H,11H2,1-2H3
InChIKeyVZTDBLHAKOHRIZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.44
Rot. Bonds5

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

2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 8845401) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID8845401
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)o2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-12-3-5-15(6-4-12)19-22-23-20(25-19)27-11-17-13(2)18(26-24-17)14-7-9-16(21)10-8-14/h3-10H,11H2,1-2H3
InChIKeyVZTDBLHAKOHRIZ-UHFFFAOYSA-N
XLogP5.44
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
5-(4-fluorophenyl)-4-methyl-3-(pyrimidin-2-ylsulfanylmethyl)-1,2-oxazole
CID 8649369
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-(4-fluorophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 3802900
5-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 8973524
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
5-(4-fluorophenyl)-4-methyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 8881393
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30657321
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130665

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 8845401) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCc3noc(-c4ccc(F)cc4)c3C)o2)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is VZTDBLHAKOHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-12-3-5-15(6-4-12)19-22-23-20(25-19)27-11-17-13(2)18(26-24-17)14-7-9-16(21)10-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 381.43 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8845401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).