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

C13H17N5O — CID 646252

IUPAC5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)c(NCCCn2ccnc2)o1
InChIInChI=1S/C13H17N5O/c1-10(2)12-17-11(8-14)13(19-12)16-4-3-6-18-7-5-15-9-18/h5,7,9-10,16H,3-4,6H2,1-2H3
InChIKeyZLEARBLDVWPXKL-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.37
Rot. Bonds6

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

5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 646252) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID646252
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)c(NCCCn2ccnc2)o1
InChIInChI=1S/C13H17N5O/c1-10(2)12-17-11(8-14)13(19-12)16-4-3-6-18-7-5-15-9-18/h5,7,9-10,16H,3-4,6H2,1-2H3
InChIKeyZLEARBLDVWPXKL-UHFFFAOYSA-N
XLogP2.37
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.37
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-propan-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile (CID 646252) is 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile is CC(C)c1nc(C#N)c(NCCCn2ccnc2)o1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is ZLEARBLDVWPXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(2)12-17-11(8-14)13(19-12)16-4-3-6-18-7-5-15-9-18/h5,7,9-10,16H,3-4,6H2,1-2H3.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.37, 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-propan-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 646252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).