4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile

C15H17N3OS — CID 78766226

IUPAC4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
SMILESCC(Cc1nnc(SCCCC#N)o1)c1ccccc1
InChIInChI=1S/C15H17N3OS/c1-12(13-7-3-2-4-8-13)11-14-17-18-15(19-14)20-10-6-5-9-16/h2-4,7-8,12H,5-6,10-11H2,1H3
InChIKeyLTVQVZKGBULWSZ-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.81
Rot. Bonds7

About 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile

4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile (PubChem CID 78766226) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
PubChem CID78766226
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
SMILESCC(Cc1nnc(SCCCC#N)o1)c1ccccc1
InChIInChI=1S/C15H17N3OS/c1-12(13-7-3-2-4-8-13)11-14-17-18-15(19-14)20-10-6-5-9-16/h2-4,7-8,12H,5-6,10-11H2,1H3
InChIKeyLTVQVZKGBULWSZ-UHFFFAOYSA-N
XLogP3.81
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766246
2-(3-phenoxypropylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 75855804
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786762
2-methyl-5-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 78766183
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786647
2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
CID 97222518
2-phenyl-5-[1-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78807371
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
CID 124884904
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 134001445
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766237
2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 60515973
(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one
CID 97090909

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile (CID 78766226) is 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile is CC(Cc1nnc(SCCCC#N)o1)c1ccccc1.
What is the InChIKey of 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile?
The InChIKey is LTVQVZKGBULWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-12(13-7-3-2-4-8-13)11-14-17-18-15(19-14)20-10-6-5-9-16/h2-4,7-8,12H,5-6,10-11H2,1H3.
What are the key properties of 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile?
4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile has a molecular weight of 287.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 78766226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).