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

C17H17N5O — CID 2908011

IUPAC5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIInChI=1S/C17H17N5O/c1-13-3-5-14(6-4-13)16-21-15(11-18)17(23-16)20-7-2-9-22-10-8-19-12-22/h3-6,8,10,12,20H,2,7,9H2,1H3
InChIKeyBJYOLTAEKKDDFU-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.22
Rot. Bonds6

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

5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 2908011) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID2908011
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIInChI=1S/C17H17N5O/c1-13-3-5-14(6-4-13)16-21-15(11-18)17(23-16)20-7-2-9-22-10-8-19-12-22/h3-6,8,10,12,20H,2,7,9H2,1H3
InChIKeyBJYOLTAEKKDDFU-UHFFFAOYSA-N
XLogP3.22
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.22
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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Related Compounds

5-(3-Imidazol-1-yl-propylamino)-2-(2-methoxy-phenyl)-oxazole-4-carbonitrile
CID 3796634
2-benzyl-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
CID 663992
2-[4-(benzyloxy)phenyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
CID 664729
2-(4-Methylphenyl)-5-(2-pyridin-2-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 2999492
5-(3-Imidazol-1-yl-propylamino)-2-(4-propoxy-phenyl)-oxazole-4-carbonitrile
CID 4584321
5-(Imidazol-1-ylmethyl)-2-phenyl-1,3-oxazole
CID 137644560
2-(4-tert-butylphenyl)-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
CID 4535363
5-(3-Imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile
CID 3146501
US10800784, Example 46
CID 153311205
2-[4-[(4-Chlorophenyl)methoxy]phenyl]-5-[3-(1-imidazolyl)propylamino]-4-oxazolecarbonitrile
CID 664765
2-(4-tert-Butyl-phenyl)-5-[(pyridin-3-ylmethyl)-amino]-oxazole-4-carbonitrile
CID 945585
2-(3,4-Dimethoxy-phenyl)-5-(3-imidazol-1-yl-propylamino)-oxazole-4-carbonitrile
CID 5253483

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 2908011) is 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BJYOLTAEKKDDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-13-3-5-14(6-4-13)16-21-15(11-18)17(23-16)20-7-2-9-22-10-8-19-12-22/h3-6,8,10,12,20H,2,7,9H2,1H3.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 3.22, 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-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2908011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).