3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile

C15H9N7OS — CID 167779291

IUPAC3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)c1
InChIInChI=1S/C15H9N7OS/c16-5-9-2-1-3-10(4-9)14-22-21-11(23-14)6-24-15-12-13(18-7-17-12)19-8-20-15/h1-4,7-8H,6H2,(H,17,18,19,20)
InChIKeyJGKORRYRERERBW-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.57
Rot. Bonds4

About 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile

3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 167779291) has the molecular formula C15H9N7OS and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID167779291
Molecular FormulaC15H9N7OS
Molecular Weight335.35 g/mol
Exact Mass335.06
IUPAC Name3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)c1
InChIInChI=1S/C15H9N7OS/c16-5-9-2-1-3-10(4-9)14-22-21-11(23-14)6-24-15-12-13(18-7-17-12)19-8-20-15/h1-4,7-8H,6H2,(H,17,18,19,20)
InChIKeyJGKORRYRERERBW-UHFFFAOYSA-N
XLogP2.57
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile with MolForge

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Related Compounds

2-[(8-phenyl-7H-purin-6-yl)sulfanyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 76073191
2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole
CID 90178359
2-[(8-phenyl-7H-purin-6-yl)sulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 90182686
2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 5305732
methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate
CID 122136456
2-(3-Benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 158023644
6-({[5-Methyl-2-(3-methylphenyl)-1,3-oxazol-4-YL]methyl}sulfanyl)-9H-purine
CID 50754884
5-phenyl-3-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 99798761
5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 99798762
5-phenyl-3-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 102563319
2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 122137162
2-(4-nitrophenyl)-5-[1-(7H-purin-6-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 154802902

Frequently Asked Questions

What is the IUPAC name of 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile (CID 167779291) is 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile is N#Cc1cccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)c1.
What is the InChIKey of 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is JGKORRYRERERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N7OS/c16-5-9-2-1-3-10(4-9)14-22-21-11(23-14)6-24-15-12-13(18-7-17-12)19-8-20-15/h1-4,7-8H,6H2,(H,17,18,19,20).
What are the key properties of 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 335.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 167779291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).