N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C15H14N4OS — CID 1467841

IUPACN-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESc1ccc(NCc2nnc(SCc3ccncc3)o2)cc1
InChIInChI=1S/C15H14N4OS/c1-2-4-13(5-3-1)17-10-14-18-19-15(20-14)21-11-12-6-8-16-9-7-12/h1-9,17H,10-11H2
InChIKeyVKROAOSOCDAVDG-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.37
Rot. Bonds6

About N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 1467841) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID1467841
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC NameN-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESc1ccc(NCc2nnc(SCc3ccncc3)o2)cc1
InChIInChI=1S/C15H14N4OS/c1-2-4-13(5-3-1)17-10-14-18-19-15(20-14)21-11-12-6-8-16-9-7-12/h1-9,17H,10-11H2
InChIKeyVKROAOSOCDAVDG-UHFFFAOYSA-N
XLogP3.37
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 1467841) is N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is c1ccc(NCc2nnc(SCc3ccncc3)o2)cc1.
What is the InChIKey of N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is VKROAOSOCDAVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-2-4-13(5-3-1)17-10-14-18-19-15(20-14)21-11-12-6-8-16-9-7-12/h1-9,17H,10-11H2.
What are the key properties of N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 298.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 1467841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).