2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

C23H20ClN5O2 — CID 664765

IUPAC2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C23H20ClN5O2/c24-19-6-2-17(3-7-19)15-30-20-8-4-18(5-9-20)22-28-21(14-25)23(31-22)27-10-1-12-29-13-11-26-16-29/h2-9,11,13,16,27H,1,10,12,15H2
InChIKeyYZHDZFLNWPDUAT-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.14
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile

2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 664765) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID664765
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C23H20ClN5O2/c24-19-6-2-17(3-7-19)15-30-20-8-4-18(5-9-20)22-28-21(14-25)23(31-22)27-10-1-12-29-13-11-26-16-29/h2-9,11,13,16,27H,1,10,12,15H2
InChIKeyYZHDZFLNWPDUAT-UHFFFAOYSA-N
XLogP5.14
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.14
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 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile (CID 664765) is 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1ccnc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is YZHDZFLNWPDUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c24-19-6-2-17(3-7-19)15-30-20-8-4-18(5-9-20)22-28-21(14-25)23(31-22)27-10-1-12-29-13-11-26-16-29/h2-9,11,13,16,27H,1,10,12,15H2.
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile?
2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 433.90 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).