2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

C18H16FN5O — CID 23606464

IUPAC2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C18H16FN5O/c19-15-5-2-14(3-6-15)4-7-17-23-16(12-20)18(25-17)22-8-1-10-24-11-9-21-13-24/h2-7,9,11,13,22H,1,8,10H2/b7-4+
InChIKeySMPDBVXHXRJUQL-QPJJXVBHSA-N
MW337.36 g/mol
LogP3.55
Rot. Bonds7

About 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 23606464) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID23606464
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C18H16FN5O/c19-15-5-2-14(3-6-15)4-7-17-23-16(12-20)18(25-17)22-8-1-10-24-11-9-21-13-24/h2-7,9,11,13,22H,1,8,10H2/b7-4+
InChIKeySMPDBVXHXRJUQL-QPJJXVBHSA-N
XLogP3.55
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (CID 23606464) is 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCCCn1ccnc1.
What is the InChIKey of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is SMPDBVXHXRJUQL-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-15-5-2-14(3-6-15)4-7-17-23-16(12-20)18(25-17)22-8-1-10-24-11-9-21-13-24/h2-7,9,11,13,22H,1,8,10H2/b7-4+.
What are the key properties of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 337.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 23606464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).