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

C19H21N5O2 — CID 4584321

IUPAC5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIInChI=1S/C19H21N5O2/c1-2-12-25-16-6-4-15(5-7-16)18-23-17(13-20)19(26-18)22-8-3-10-24-11-9-21-14-24/h4-7,9,11,14,22H,2-3,8,10,12H2,1H3
InChIKeyBCELJLQUDGWTPD-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.70
Rot. Bonds9

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

5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 4584321) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID4584321
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIInChI=1S/C19H21N5O2/c1-2-12-25-16-6-4-15(5-7-16)18-23-17(13-20)19(26-18)22-8-3-10-24-11-9-21-14-24/h4-7,9,11,14,22H,2-3,8,10,12H2,1H3
InChIKeyBCELJLQUDGWTPD-UHFFFAOYSA-N
XLogP3.70
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 4584321) is 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile is CCCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BCELJLQUDGWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-2-12-25-16-6-4-15(5-7-16)18-23-17(13-20)19(26-18)22-8-3-10-24-11-9-21-14-24/h4-7,9,11,14,22H,2-3,8,10,12H2,1H3.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4584321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).