2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole

C20H14N6OS — CID 90178359

IUPAC2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(Sc3ncnc4nc(-c5ccccc5)[nH]c34)o2)cc1
InChIInChI=1S/C20H14N6OS/c1-3-7-13(8-4-1)11-15-25-26-20(27-15)28-19-16-18(21-12-22-19)24-17(23-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,21,22,23,24)
InChIKeyJRVVSMNZPGOWDO-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.14
Rot. Bonds5

About 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole

2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 90178359) has the molecular formula C20H14N6OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID90178359
Molecular FormulaC20H14N6OS
Molecular Weight386.44 g/mol
Exact Mass386.09
IUPAC Name2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(Sc3ncnc4nc(-c5ccccc5)[nH]c34)o2)cc1
InChIInChI=1S/C20H14N6OS/c1-3-7-13(8-4-1)11-15-25-26-20(27-15)28-19-16-18(21-12-22-19)24-17(23-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,21,22,23,24)
InChIKeyJRVVSMNZPGOWDO-UHFFFAOYSA-N
XLogP4.14
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole (CID 90178359) is 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole is c1ccc(Cc2nnc(Sc3ncnc4nc(-c5ccccc5)[nH]c34)o2)cc1.
What is the InChIKey of 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is JRVVSMNZPGOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6OS/c1-3-7-13(8-4-1)11-15-25-26-20(27-15)28-19-16-18(21-12-22-19)24-17(23-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,21,22,23,24).
What are the key properties of 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole?
2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 386.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(8-phenyl-7H-purin-6-yl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90178359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).