2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole

C20H14F3N3O2S — CID 44590465

IUPAC2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O2S/c1-27-17-7-4-12(9-15(17)20(21,22)23)11-29-19-26-25-18(28-19)14-5-6-16-13(10-14)3-2-8-24-16/h2-10H,11H2,1H3
InChIKeyNLWJVZZIESQUMA-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.60
Rot. Bonds5

About 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole

2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole (PubChem CID 44590465) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole
PubChem CID44590465
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O2S/c1-27-17-7-4-12(9-15(17)20(21,22)23)11-29-19-26-25-18(28-19)14-5-6-16-13(10-14)3-2-8-24-16/h2-10H,11H2,1H3
InChIKeyNLWJVZZIESQUMA-UHFFFAOYSA-N
XLogP5.60
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole (CID 44590465) is 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole is COc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole?
The InChIKey is NLWJVZZIESQUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-27-17-7-4-12(9-15(17)20(21,22)23)11-29-19-26-25-18(28-19)14-5-6-16-13(10-14)3-2-8-24-16/h2-10H,11H2,1H3.
What are the key properties of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole?
2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole has a molecular weight of 417.41 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-5-quinolin-6-yl-1,3,4-oxadiazole is sourced from PubChem (CID 44590465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).