4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile

C20H19N3O4S — CID 46689578

IUPAC4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile
SMILESCOc1ccc(Cc2nnc(SCC(O)COc3ccc(C#N)cc3)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-25-17-6-2-14(3-7-17)10-19-22-23-20(27-19)28-13-16(24)12-26-18-8-4-15(11-21)5-9-18/h2-9,16,24H,10,12-13H2,1H3
InChIKeyKJSFGBDGEIEWCR-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.07
Rot. Bonds9

About 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile

4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile (PubChem CID 46689578) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile
PubChem CID46689578
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile
SMILESCOc1ccc(Cc2nnc(SCC(O)COc3ccc(C#N)cc3)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-25-17-6-2-14(3-7-17)10-19-22-23-20(27-19)28-13-16(24)12-26-18-8-4-15(11-21)5-9-18/h2-9,16,24H,10,12-13H2,1H3
InChIKeyKJSFGBDGEIEWCR-UHFFFAOYSA-N
XLogP3.07
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile with MolForge

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Related Compounds

4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363
4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 51223108
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
CID 134065469
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 5235340

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile (CID 46689578) is 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile is COc1ccc(Cc2nnc(SCC(O)COc3ccc(C#N)cc3)o2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile?
The InChIKey is KJSFGBDGEIEWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-25-17-6-2-14(3-7-17)10-19-22-23-20(27-19)28-13-16(24)12-26-18-8-4-15(11-21)5-9-18/h2-9,16,24H,10,12-13H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile?
4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile has a molecular weight of 397.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 46689578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).