3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

C24H17N5O2S — CID 42629114

IUPAC3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIInChI=1S/C24H17N5O2S/c1-30-20-8-6-19(7-9-20)29-15-26-21-10-5-18(12-22(21)29)23-27-28-24(31-23)32-14-17-4-2-3-16(11-17)13-25/h2-12,15H,14H2,1H3
InChIKeyXUEHEOHRTKKVET-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.25
Rot. Bonds6

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

3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 42629114) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID42629114
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIInChI=1S/C24H17N5O2S/c1-30-20-8-6-19(7-9-20)29-15-26-21-10-5-18(12-22(21)29)23-27-28-24(31-23)32-14-17-4-2-3-16(11-17)13-25/h2-12,15H,14H2,1H3
InChIKeyXUEHEOHRTKKVET-UHFFFAOYSA-N
XLogP5.25
TPSA89.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 42629114) is 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1.
What is the InChIKey of 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is XUEHEOHRTKKVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2S/c1-30-20-8-6-19(7-9-20)29-15-26-21-10-5-18(12-22(21)29)23-27-28-24(31-23)32-14-17-4-2-3-16(11-17)13-25/h2-12,15H,14H2,1H3.
What are the key properties of 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 439.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42629114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).