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

C21H19N5O — CID 664332

IUPAC5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2cccc3ccccc23)oc1NCCCn1ccnc1
InChIInChI=1S/C21H19N5O/c22-14-19-21(24-9-4-11-26-12-10-23-15-26)27-20(25-19)13-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,10,12,15,24H,4,9,11,13H2
InChIKeyJVWCJSXOEPZABB-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.99
Rot. Bonds7

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

5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 664332) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
PubChem CID664332
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2cccc3ccccc23)oc1NCCCn1ccnc1
InChIInChI=1S/C21H19N5O/c22-14-19-21(24-9-4-11-26-12-10-23-15-26)27-20(25-19)13-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,10,12,15,24H,4,9,11,13H2
InChIKeyJVWCJSXOEPZABB-UHFFFAOYSA-N
XLogP3.99
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.99
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 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (CID 664332) is 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2cccc3ccccc23)oc1NCCCn1ccnc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is JVWCJSXOEPZABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-14-19-21(24-9-4-11-26-12-10-23-15-26)27-20(25-19)13-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,10,12,15,24H,4,9,11,13H2.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).