6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile

C14H17N5OS — CID 86779474

IUPAC6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile
SMILESCCSC(C)c1noc(CN(C)c2cccc(C#N)n2)n1
InChIInChI=1S/C14H17N5OS/c1-4-21-10(2)14-17-13(20-18-14)9-19(3)12-7-5-6-11(8-15)16-12/h5-7,10H,4,9H2,1-3H3
InChIKeyOAHKLGBODASIIX-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.79
Rot. Bonds6

About 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile

6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile (PubChem CID 86779474) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile
PubChem CID86779474
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile
SMILESCCSC(C)c1noc(CN(C)c2cccc(C#N)n2)n1
InChIInChI=1S/C14H17N5OS/c1-4-21-10(2)14-17-13(20-18-14)9-19(3)12-7-5-6-11(8-15)16-12/h5-7,10H,4,9H2,1-3H3
InChIKeyOAHKLGBODASIIX-UHFFFAOYSA-N
XLogP2.79
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile (CID 86779474) is 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile is CCSC(C)c1noc(CN(C)c2cccc(C#N)n2)n1.
What is the InChIKey of 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile?
The InChIKey is OAHKLGBODASIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-4-21-10(2)14-17-13(20-18-14)9-19(3)12-7-5-6-11(8-15)16-12/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile?
6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 86779474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).