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

C16H15N5O — CID 3146501

IUPAC5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)oc1NCCCn1ccnc1
InChIInChI=1S/C16H15N5O/c17-11-14-16(19-7-4-9-21-10-8-18-12-21)22-15(20-14)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,19H,4,7,9H2
InChIKeyHERLJFRVJXXWPX-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.91
Rot. Bonds6

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

5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 3146501) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID3146501
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)oc1NCCCn1ccnc1
InChIInChI=1S/C16H15N5O/c17-11-14-16(19-7-4-9-21-10-8-18-12-21)22-15(20-14)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,19H,4,7,9H2
InChIKeyHERLJFRVJXXWPX-UHFFFAOYSA-N
XLogP2.91
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.91
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-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile (CID 3146501) is 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccccc2)oc1NCCCn1ccnc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is HERLJFRVJXXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c17-11-14-16(19-7-4-9-21-10-8-18-12-21)22-15(20-14)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,19H,4,7,9H2.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 293.33 g/mol, XLogP of 2.91, 6 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-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3146501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).