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

C17H17N5O2 — CID 3796634

IUPAC5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1
InChIInChI=1S/C17H17N5O2/c1-23-15-6-3-2-5-13(15)16-21-14(11-18)17(24-16)20-7-4-9-22-10-8-19-12-22/h2-3,5-6,8,10,12,20H,4,7,9H2,1H3
InChIKeyAOZRCLXWQUJOQL-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.92
Rot. Bonds7

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

5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 3796634) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID3796634
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1
InChIInChI=1S/C17H17N5O2/c1-23-15-6-3-2-5-13(15)16-21-14(11-18)17(24-16)20-7-4-9-22-10-8-19-12-22/h2-3,5-6,8,10,12,20H,4,7,9H2,1H3
InChIKeyAOZRCLXWQUJOQL-UHFFFAOYSA-N
XLogP2.92
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.92
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-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 3796634) is 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is AOZRCLXWQUJOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-23-15-6-3-2-5-13(15)16-21-14(11-18)17(24-16)20-7-4-9-22-10-8-19-12-22/h2-3,5-6,8,10,12,20H,4,7,9H2,1H3.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 323.36 g/mol, XLogP of 2.92, 7 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-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3796634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).