2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile

C23H17N3OS — CID 17466350

IUPAC2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCc1ccccc1-c1nnc(SCc2ccc(-c3ccccc3C#N)cc2)o1
InChIInChI=1S/C23H17N3OS/c1-16-6-2-4-8-20(16)22-25-26-23(27-22)28-15-17-10-12-18(13-11-17)21-9-5-3-7-19(21)14-24/h2-13H,15H2,1H3
InChIKeyAAXIEKAIWZNYRS-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.88
Rot. Bonds5

About 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile

2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (PubChem CID 17466350) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
PubChem CID17466350
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCc1ccccc1-c1nnc(SCc2ccc(-c3ccccc3C#N)cc2)o1
InChIInChI=1S/C23H17N3OS/c1-16-6-2-4-8-20(16)22-25-26-23(27-22)28-15-17-10-12-18(13-11-17)21-9-5-3-7-19(21)14-24/h2-13H,15H2,1H3
InChIKeyAAXIEKAIWZNYRS-UHFFFAOYSA-N
XLogP5.88
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 31157026
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
2-[5-[[4-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 3165512
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-[(2-methoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7683141
2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 84603555
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
N-(3-cyanothiophen-2-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682939
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1467879

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (CID 17466350) is 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is Cc1ccccc1-c1nnc(SCc2ccc(-c3ccccc3C#N)cc2)o1.
What is the InChIKey of 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is AAXIEKAIWZNYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c1-16-6-2-4-8-20(16)22-25-26-23(27-22)28-15-17-10-12-18(13-11-17)21-9-5-3-7-19(21)14-24/h2-13H,15H2,1H3.
What are the key properties of 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 383.48 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 17466350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).