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

C20H20N4O — CID 945585

IUPAC2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1
InChIInChI=1S/C20H20N4O/c1-20(2,3)16-8-6-15(7-9-16)18-24-17(11-21)19(25-18)23-13-14-5-4-10-22-12-14/h4-10,12,23H,13H2,1-3H3
InChIKeyXQZHOMJIMSNJCB-UHFFFAOYSA-N
MW332.41 g/mol
LogP4.52
Rot. Bonds4

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

2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 945585) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID945585
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1
InChIInChI=1S/C20H20N4O/c1-20(2,3)16-8-6-15(7-9-16)18-24-17(11-21)19(25-18)23-13-14-5-4-10-22-12-14/h4-10,12,23H,13H2,1-3H3
InChIKeyXQZHOMJIMSNJCB-UHFFFAOYSA-N
XLogP4.52
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 945585) is 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is XQZHOMJIMSNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-20(2,3)16-8-6-15(7-9-16)18-24-17(11-21)19(25-18)23-13-14-5-4-10-22-12-14/h4-10,12,23H,13H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 945585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).