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

C23H21N5O2 — CID 664729

IUPAC5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C23H21N5O2/c24-15-21-23(26-11-4-13-28-14-12-25-17-28)30-22(27-21)19-7-9-20(10-8-19)29-16-18-5-2-1-3-6-18/h1-3,5-10,12,14,17,26H,4,11,13,16H2
InChIKeyULUYZWMLARCABI-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.49
Rot. Bonds9

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

5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 664729) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID664729
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C23H21N5O2/c24-15-21-23(26-11-4-13-28-14-12-25-17-28)30-22(27-21)19-7-9-20(10-8-19)29-16-18-5-2-1-3-6-18/h1-3,5-10,12,14,17,26H,4,11,13,16H2
InChIKeyULUYZWMLARCABI-UHFFFAOYSA-N
XLogP4.49
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.49
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-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 664729) is 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is ULUYZWMLARCABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-15-21-23(26-11-4-13-28-14-12-25-17-28)30-22(27-21)19-7-9-20(10-8-19)29-16-18-5-2-1-3-6-18/h1-3,5-10,12,14,17,26H,4,11,13,16H2.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 4.49, 9 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-(4-phenylmethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).