2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole

C15H11N5OS — CID 1467860

IUPAC2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1cc(CSc2nnc(-c3ccc4nc[nH]c4c3)o2)ccn1
InChIInChI=1S/C15H11N5OS/c1-2-12-13(18-9-17-12)7-11(1)14-19-20-15(21-14)22-8-10-3-5-16-6-4-10/h1-7,9H,8H2,(H,17,18)
InChIKeyCRIWNHJPYAHSBX-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.30
Rot. Bonds4

About 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 1467860) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID1467860
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1cc(CSc2nnc(-c3ccc4nc[nH]c4c3)o2)ccn1
InChIInChI=1S/C15H11N5OS/c1-2-12-13(18-9-17-12)7-11(1)14-19-20-15(21-14)22-8-10-3-5-16-6-4-10/h1-7,9H,8H2,(H,17,18)
InChIKeyCRIWNHJPYAHSBX-UHFFFAOYSA-N
XLogP3.30
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 1467860) is 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole is c1cc(CSc2nnc(-c3ccc4nc[nH]c4c3)o2)ccn1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is CRIWNHJPYAHSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-2-12-13(18-9-17-12)7-11(1)14-19-20-15(21-14)22-8-10-3-5-16-6-4-10/h1-7,9H,8H2,(H,17,18).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 309.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 1467860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).