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

C23H15N3O3S — CID 30291209

IUPAC2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
InChIKeyFTGSDIIEHUSLHV-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.30
Rot. Bonds5

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

2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (PubChem CID 30291209) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
PubChem CID30291209
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
InChIKeyFTGSDIIEHUSLHV-UHFFFAOYSA-N
XLogP5.30
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 831631
2-(1,3-Dioxaindan-5-yl)-5-[({[1,1'-biphenyl]-4-yl}methyl)sulfanyl]-1,3,4-oxadiazole
CID 7458031
2-(1,3-benzodioxol-5-yl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 57522594
2-[4-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-fluorobenzonitrile
CID 57522817
4-[4-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 57522818
2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 57522819
2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-fluorobenzonitrile
CID 57522820
2-[4-[[5-[3-(Methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 57523093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (CID 30291209) is 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is FTGSDIIEHUSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2.
What are the key properties of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 413.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 30291209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).