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

C18H16N4OS — CID 25024284

IUPAC2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CCCSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1
InChIInChI=1S/C18H16N4OS/c1-2-5-13(6-3-1)7-4-10-24-18-22-21-17(23-18)14-8-9-15-16(11-14)20-12-19-15/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,19,20)
InChIKeyPLZCJCOQBAAQPL-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.34
Rot. Bonds6

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

2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole (PubChem CID 25024284) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
PubChem CID25024284
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CCCSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1
InChIInChI=1S/C18H16N4OS/c1-2-5-13(6-3-1)7-4-10-24-18-22-21-17(23-18)14-8-9-15-16(11-14)20-12-19-15/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,19,20)
InChIKeyPLZCJCOQBAAQPL-UHFFFAOYSA-N
XLogP4.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole (CID 25024284) is 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole is c1ccc(CCCSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is PLZCJCOQBAAQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-2-5-13(6-3-1)7-4-10-24-18-22-21-17(23-18)14-8-9-15-16(11-14)20-12-19-15/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,19,20).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
2-(3H-benzimidazol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 336.42 g/mol, XLogP of 4.34, 6 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-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 25024284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).