2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

C20H23N5O — CID 4535363

IUPAC2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIInChI=1S/C20H23N5O/c1-20(2,3)16-7-5-15(6-8-16)18-24-17(13-21)19(26-18)23-9-4-11-25-12-10-22-14-25/h5-8,10,12,14,23H,4,9,11H2,1-3H3
InChIKeyWZDJAJUTQNAWAK-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.21
Rot. Bonds6

About 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 4535363) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID4535363
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIInChI=1S/C20H23N5O/c1-20(2,3)16-7-5-15(6-8-16)18-24-17(13-21)19(26-18)23-9-4-11-25-12-10-22-14-25/h5-8,10,12,14,23H,4,9,11H2,1-3H3
InChIKeyWZDJAJUTQNAWAK-UHFFFAOYSA-N
XLogP4.21
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (CID 4535363) is 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is CC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is WZDJAJUTQNAWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2,3)16-7-5-15(6-8-16)18-24-17(13-21)19(26-18)23-9-4-11-25-12-10-22-14-25/h5-8,10,12,14,23H,4,9,11H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4535363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).