2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

C18H19N3O3 — CID 6200347

IUPAC2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(/C=C/c2nc(C#N)c(NCC3CCCO3)o2)c1
InChIInChI=1S/C18H19N3O3/c1-22-14-5-2-4-13(10-14)7-8-17-21-16(11-19)18(24-17)20-12-15-6-3-9-23-15/h2,4-5,7-8,10,15,20H,3,6,9,12H2,1H3/b8-7+
InChIKeyKPGLUCOCXIIUER-BQYQJAHWSA-N
MW325.37 g/mol
LogP3.32
Rot. Bonds6

About 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 6200347) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID6200347
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(/C=C/c2nc(C#N)c(NCC3CCCO3)o2)c1
InChIInChI=1S/C18H19N3O3/c1-22-14-5-2-4-13(10-14)7-8-17-21-16(11-19)18(24-17)20-12-15-6-3-9-23-15/h2,4-5,7-8,10,15,20H,3,6,9,12H2,1H3/b8-7+
InChIKeyKPGLUCOCXIIUER-BQYQJAHWSA-N
XLogP3.32
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 6200347) is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is COc1cccc(/C=C/c2nc(C#N)c(NCC3CCCO3)o2)c1.
What is the InChIKey of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is KPGLUCOCXIIUER-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-22-14-5-2-4-13(10-14)7-8-17-21-16(11-19)18(24-17)20-12-15-6-3-9-23-15/h2,4-5,7-8,10,15,20H,3,6,9,12H2,1H3/b8-7+.
What are the key properties of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).