3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile

C16H19N3O2S — CID 97224689

IUPAC3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile
SMILESCC(C)CO[C@H](C)c1noc(CSc2cccc(C#N)c2)n1
InChIInChI=1S/C16H19N3O2S/c1-11(2)9-20-12(3)16-18-15(21-19-16)10-22-14-6-4-5-13(7-14)8-17/h4-7,11-12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyXUGBPNQISCOVQP-GFCCVEGCSA-N
MW317.41 g/mol
LogP3.97
Rot. Bonds7

About 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile

3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile (PubChem CID 97224689) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile
PubChem CID97224689
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile
SMILESCC(C)CO[C@H](C)c1noc(CSc2cccc(C#N)c2)n1
InChIInChI=1S/C16H19N3O2S/c1-11(2)9-20-12(3)16-18-15(21-19-16)10-22-14-6-4-5-13(7-14)8-17/h4-7,11-12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyXUGBPNQISCOVQP-GFCCVEGCSA-N
XLogP3.97
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile with MolForge

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Related Compounds

3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 166216900
3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
CID 122029372
N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 95971050
3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
2-ethoxy-1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633922
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134305
4-methyl-1-[[3-[(1S)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 95904230
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
CID 47077641
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile?
The IUPAC name of 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile (CID 97224689) is 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile?
The canonical SMILES for 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile is CC(C)CO[C@H](C)c1noc(CSc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile?
The InChIKey is XUGBPNQISCOVQP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11(2)9-20-12(3)16-18-15(21-19-16)10-22-14-6-4-5-13(7-14)8-17/h4-7,11-12H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile?
3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile has a molecular weight of 317.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzonitrile is sourced from PubChem (CID 97224689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).