4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline

C17H16FN3OS — CID 865504

IUPAC4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1ccc(CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C17H16FN3OS/c1-12-2-4-13(5-3-12)11-23-17-21-20-16(22-17)10-19-15-8-6-14(18)7-9-15/h2-9,19H,10-11H2,1H3
InChIKeyVJOHGXBGOSLCJS-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.42
Rot. Bonds6

About 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline

4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 865504) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID865504
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1ccc(CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C17H16FN3OS/c1-12-2-4-13(5-3-12)11-23-17-21-20-16(22-17)10-19-15-8-6-14(18)7-9-15/h2-9,19H,10-11H2,1H3
InChIKeyVJOHGXBGOSLCJS-UHFFFAOYSA-N
XLogP4.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 865504) is 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline is Cc1ccc(CSc2nnc(CNc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is VJOHGXBGOSLCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-12-2-4-13(5-3-12)11-23-17-21-20-16(22-17)10-19-15-8-6-14(18)7-9-15/h2-9,19H,10-11H2,1H3.
What are the key properties of 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 329.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 865504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).