2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

C18H16F2N2O4S — CID 60558848

IUPAC2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(OC(F)F)cc3)o2)cc1OC
InChIInChI=1S/C18H16F2N2O4S/c1-23-14-8-5-12(9-15(14)24-2)16-21-22-18(26-16)27-10-11-3-6-13(7-4-11)25-17(19)20/h3-9,17H,10H2,1-2H3
InChIKeyREEIBNPJVRVMSD-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.65
Rot. Bonds8

About 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 60558848) has the molecular formula C18H16F2N2O4S and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID60558848
Molecular FormulaC18H16F2N2O4S
Molecular Weight394.40 g/mol
Exact Mass394.08
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(OC(F)F)cc3)o2)cc1OC
InChIInChI=1S/C18H16F2N2O4S/c1-23-14-8-5-12(9-15(14)24-2)16-21-22-18(26-16)27-10-11-3-6-13(7-4-11)25-17(19)20/h3-9,17H,10H2,1-2H3
InChIKeyREEIBNPJVRVMSD-UHFFFAOYSA-N
XLogP4.65
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480
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)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-(4-methoxyphenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2579534
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 70694745
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 16764816
2-(4-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 31768026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 60558848) is 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccc(OC(F)F)cc3)o2)cc1OC.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is REEIBNPJVRVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S/c1-23-14-8-5-12(9-15(14)24-2)16-21-22-18(26-16)27-10-11-3-6-13(7-4-11)25-17(19)20/h3-9,17H,10H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 394.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 60558848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).