2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

C19H21N5O2 — CID 139582870

IUPAC2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1cc(C)cc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)c1
InChIInChI=1S/C19H21N5O2/c1-14-8-15(2)10-16(9-14)25-12-18-23-17(11-20)19(26-18)22-4-3-6-24-7-5-21-13-24/h5,7-10,13,22H,3-4,6,12H2,1-2H3
InChIKeyMYTOBESUPMWNQD-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.44
Rot. Bonds8

About 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 139582870) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID139582870
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1cc(C)cc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)c1
InChIInChI=1S/C19H21N5O2/c1-14-8-15(2)10-16(9-14)25-12-18-23-17(11-20)19(26-18)22-4-3-6-24-7-5-21-13-24/h5,7-10,13,22H,3-4,6,12H2,1-2H3
InChIKeyMYTOBESUPMWNQD-UHFFFAOYSA-N
XLogP3.44
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.44
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 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (CID 139582870) is 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is Cc1cc(C)cc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is MYTOBESUPMWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-14-8-15(2)10-16(9-14)25-12-18-23-17(11-20)19(26-18)22-4-3-6-24-7-5-21-13-24/h5,7-10,13,22H,3-4,6,12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 139582870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).