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

C18H19N5O3 — CID 5253483

IUPAC2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC
InChIInChI=1S/C18H19N5O3/c1-24-15-5-4-13(10-16(15)25-2)17-22-14(11-19)18(26-17)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-10,12,21H,3,6,8H2,1-2H3
InChIKeyRAAAMPCMYOBGGM-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.93
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 5253483) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID5253483
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC
InChIInChI=1S/C18H19N5O3/c1-24-15-5-4-13(10-16(15)25-2)17-22-14(11-19)18(26-17)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-10,12,21H,3,6,8H2,1-2H3
InChIKeyRAAAMPCMYOBGGM-UHFFFAOYSA-N
XLogP2.93
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (CID 5253483) is 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is RAAAMPCMYOBGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-24-15-5-4-13(10-16(15)25-2)17-22-14(11-19)18(26-17)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-10,12,21H,3,6,8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 353.38 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 5253483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).