2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole

C17H18FN3OS — CID 75379786

IUPAC2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSCc2ccc(F)c3cccnc23)o1
InChIInChI=1S/C17H18FN3OS/c1-17(2,3)16-21-20-14(22-16)10-23-9-11-6-7-13(18)12-5-4-8-19-15(11)12/h4-8H,9-10H2,1-3H3
InChIKeyDOIZPFILMVMAGZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.49
Rot. Bonds4

About 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole

2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 75379786) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole
PubChem CID75379786
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSCc2ccc(F)c3cccnc23)o1
InChIInChI=1S/C17H18FN3OS/c1-17(2,3)16-21-20-14(22-16)10-23-9-11-6-7-13(18)12-5-4-8-19-15(11)12/h4-8H,9-10H2,1-3H3
InChIKeyDOIZPFILMVMAGZ-UHFFFAOYSA-N
XLogP4.49
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole (CID 75379786) is 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(CSCc2ccc(F)c3cccnc23)o1.
What is the InChIKey of 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is DOIZPFILMVMAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-17(2,3)16-21-20-14(22-16)10-23-9-11-6-7-13(18)12-5-4-8-19-15(11)12/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 331.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(5-fluoroquinolin-8-yl)methylsulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75379786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).