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

C22H21N5O3 — CID 16958059

IUPAC5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)o2)cc1
InChIInChI=1S/C22H21N5O3/c1-16-3-5-17(6-4-16)28-14-18-7-8-20(29-18)22-26-19(13-23)21(30-22)25-9-2-11-27-12-10-24-15-27/h3-8,10,12,15,25H,2,9,11,14H2,1H3
InChIKeyPJALEHGIHFHMBL-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.39
Rot. Bonds9

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

5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16958059) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID16958059
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)o2)cc1
InChIInChI=1S/C22H21N5O3/c1-16-3-5-17(6-4-16)28-14-18-7-8-20(29-18)22-26-19(13-23)21(30-22)25-9-2-11-27-12-10-24-15-27/h3-8,10,12,15,25H,2,9,11,14H2,1H3
InChIKeyPJALEHGIHFHMBL-UHFFFAOYSA-N
XLogP4.39
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.39
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 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 16958059) is 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)o2)cc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is PJALEHGIHFHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-16-3-5-17(6-4-16)28-14-18-7-8-20(29-18)22-26-19(13-23)21(30-22)25-9-2-11-27-12-10-24-15-27/h3-8,10,12,15,25H,2,9,11,14H2,1H3.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16958059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).