2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

C17H14N4O — CID 664401

IUPAC2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1
InChIInChI=1S/C17H14N4O/c18-10-15-17(20-12-14-7-4-8-19-11-14)22-16(21-15)9-13-5-2-1-3-6-13/h1-8,11,20H,9,12H2
InChIKeyJDNWJWGPYWUHGW-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.14
Rot. Bonds5

About 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 664401) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID664401
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1
InChIInChI=1S/C17H14N4O/c18-10-15-17(20-12-14-7-4-8-19-11-14)22-16(21-15)9-13-5-2-1-3-6-13/h1-8,11,20H,9,12H2
InChIKeyJDNWJWGPYWUHGW-UHFFFAOYSA-N
XLogP3.14
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 664401) is 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1.
What is the InChIKey of 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is JDNWJWGPYWUHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-10-15-17(20-12-14-7-4-8-19-11-14)22-16(21-15)9-13-5-2-1-3-6-13/h1-8,11,20H,9,12H2.
What are the key properties of 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).