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

C17H17N5O — CID 663992

IUPAC2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1
InChIInChI=1S/C17H17N5O/c18-12-15-17(20-7-4-9-22-10-8-19-13-22)23-16(21-15)11-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,20H,4,7,9,11H2
InChIKeyNTQUUCMJUBYQMC-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.84
Rot. Bonds7

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

2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 663992) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID663992
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1
InChIInChI=1S/C17H17N5O/c18-12-15-17(20-7-4-9-22-10-8-19-13-22)23-16(21-15)11-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,20H,4,7,9,11H2
InChIKeyNTQUUCMJUBYQMC-UHFFFAOYSA-N
XLogP2.84
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.84
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-ylpropylamino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 2908011
5-{[3-(1H-imidazol-1-yl)propyl]amino}-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 664332
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
2-(4-Fluorophenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
CID 4572841
2-imidazol-1-yl-N-(4-phenyl-1,3-oxazol-2-yl)acetamide
CID 134220606
2-(diphenylmethyl)-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
CID 16445829
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
CID 23606464
N-[cyclopropyl-(5-morpholin-4-yl-4-phenyl-1,3-oxazol-2-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 56658604
2-[2-(4-fluorophenyl)ethenyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
CID 72165947
2-(3-Fluorophenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
CID 73254160
2-(2-Fluorophenyl)-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
CID 118984745

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (CID 663992) is 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1.
What is the InChIKey of 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is NTQUUCMJUBYQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-12-15-17(20-7-4-9-22-10-8-19-13-22)23-16(21-15)11-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,20H,4,7,9,11H2.
What are the key properties of 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).