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

C17H14N4OS — CID 25024283

IUPAC2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CCSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1
InChIInChI=1S/C17H14N4OS/c1-2-4-12(5-3-1)8-9-23-17-21-20-16(22-17)13-6-7-14-15(10-13)19-11-18-14/h1-7,10-11H,8-9H2,(H,18,19)
InChIKeyXKHHGJASCKGZHE-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.95
Rot. Bonds5

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

2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 25024283) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
PubChem CID25024283
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CCSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1
InChIInChI=1S/C17H14N4OS/c1-2-4-12(5-3-1)8-9-23-17-21-20-16(22-17)13-6-7-14-15(10-13)19-11-18-14/h1-7,10-11H,8-9H2,(H,18,19)
InChIKeyXKHHGJASCKGZHE-UHFFFAOYSA-N
XLogP3.95
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole (CID 25024283) is 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole is c1ccc(CCSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is XKHHGJASCKGZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-2-4-12(5-3-1)8-9-23-17-21-20-16(22-17)13-6-7-14-15(10-13)19-11-18-14/h1-7,10-11H,8-9H2,(H,18,19).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 322.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 25024283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).