5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile

C13H13N3OS — CID 114063963

IUPAC5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
SMILESCCNCc1ccc(Sc2ncco2)c(C#N)c1
InChIInChI=1S/C13H13N3OS/c1-2-15-9-10-3-4-12(11(7-10)8-14)18-13-16-5-6-17-13/h3-7,15H,2,9H2,1H3
InChIKeyRINKSOGYWSLXQI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.81
Rot. Bonds5

About 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile

5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile (PubChem CID 114063963) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
PubChem CID114063963
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
SMILESCCNCc1ccc(Sc2ncco2)c(C#N)c1
InChIInChI=1S/C13H13N3OS/c1-2-15-9-10-3-4-12(11(7-10)8-14)18-13-16-5-6-17-13/h3-7,15H,2,9H2,1H3
InChIKeyRINKSOGYWSLXQI-UHFFFAOYSA-N
XLogP2.81
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 106926444
N-[[5-methyl-6-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 106926520
N-[[3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 106926423
2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
CID 114063907
N-methyl-1-[4-(1,3-oxazol-2-ylsulfanyl)phenyl]methanamine
CID 106926421
5-(ethylaminomethyl)-2-(2-methylimidazol-1-yl)benzonitrile
CID 114063829
2-(ethylaminomethyl)furan-3-carbonitrile
CID 106887931
2-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106921446
4-[[4-(ethylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63889419
2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
CID 114063830
N-[(3-fluoro-4-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63806325
N-[[5-(1,3-oxazol-2-ylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 106927475

Frequently Asked Questions

What is the IUPAC name of 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The IUPAC name of 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile (CID 114063963) is 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile is CCNCc1ccc(Sc2ncco2)c(C#N)c1.
What is the InChIKey of 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The InChIKey is RINKSOGYWSLXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-15-9-10-3-4-12(11(7-10)8-14)18-13-16-5-6-17-13/h3-7,15H,2,9H2,1H3.
What are the key properties of 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 114063963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).