5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile

C17H19N3O2 — CID 5742286

IUPAC2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)CNC1=C(N=C(O1)/C=C/C2=CC(=CC=C2)OC)C#N
InChIInChI=1S/C17H19N3O2/c1-12(2)11-19-17-15(10-18)20-16(22-17)8-7-13-5-4-6-14(9-13)21-3/h4-9,12,19H,11H2,1-3H3/b8-7+
InChIKeyODTXBYCYUFDWFS-BQYQJAHWSA-N
MW297.35 g/mol
LogP4.90
Rot. Bonds6

About 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile

5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 5742286) has the molecular formula C17H19N3O2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile
PubChem CID5742286
Molecular FormulaC17H19N3O2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)CNC1=C(N=C(O1)/C=C/C2=CC(=CC=C2)OC)C#N
InChIInChI=1S/C17H19N3O2/c1-12(2)11-19-17-15(10-18)20-16(22-17)8-7-13-5-4-6-14(9-13)21-3/h4-9,12,19H,11H2,1-3H3/b8-7+
InChIKeyODTXBYCYUFDWFS-BQYQJAHWSA-N
XLogP4.90
TPSA71.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity415

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 5742152
CID 5742152
CID 5742177
CID 5742177
CID 5742222
CID 5742222
CID 5742304
CID 5742304
CID 5824610
CID 5824610
CID 5846704
CID 5846704
CID 6305743
CID 6305743
CID 696148
CID 696148
CID 5742226
CID 5742226
CID 949872
CID 949872
CID 645490
CID 645490
CID 661503
CID 661503

Frequently Asked Questions

What is the IUPAC name of 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile (CID 5742286) is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile is CC(C)CNC1=C(N=C(O1)/C=C/C2=CC(=CC=C2)OC)C#N.
What is the InChIKey of 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is ODTXBYCYUFDWFS-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12(2)11-19-17-15(10-18)20-16(22-17)8-7-13-5-4-6-14(9-13)21-3/h4-9,12,19H,11H2,1-3H3/b8-7+.
What are the key properties of 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile?
5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 297.35 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 5742286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).