N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline

C16H14FN3OS — CID 865505

IUPACN-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(21-15)22-11-12-4-2-1-3-5-12/h1-9,18H,10-11H2
InChIKeyOKPNHYNEUBRRCA-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.11
Rot. Bonds6

About N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline

N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline (PubChem CID 865505) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
PubChem CID865505
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC NameN-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(21-15)22-11-12-4-2-1-3-5-12/h1-9,18H,10-11H2
InChIKeyOKPNHYNEUBRRCA-UHFFFAOYSA-N
XLogP4.11
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline (CID 865505) is N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline is Fc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline?
The InChIKey is OKPNHYNEUBRRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(21-15)22-11-12-4-2-1-3-5-12/h1-9,18H,10-11H2.
What are the key properties of N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline?
N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline has a molecular weight of 315.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 865505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).