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

C23H17ClN4O2 — CID 664467

IUPAC2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCc1cccnc1
InChIInChI=1S/C23H17ClN4O2/c24-19-7-3-16(4-8-19)15-29-20-9-5-18(6-10-20)22-28-21(12-25)23(30-22)27-14-17-2-1-11-26-13-17/h1-11,13,27H,14-15H2
InChIKeyLKIZZRLAHAIMKS-UHFFFAOYSA-N
MW416.87 g/mol
LogP5.45
Rot. Bonds7

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

2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 664467) has the molecular formula C23H17ClN4O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID664467
Molecular FormulaC23H17ClN4O2
Molecular Weight416.87 g/mol
Exact Mass416.10
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCc1cccnc1
InChIInChI=1S/C23H17ClN4O2/c24-19-7-3-16(4-8-19)15-29-20-9-5-18(6-10-20)22-28-21(12-25)23(30-22)27-14-17-2-1-11-26-13-17/h1-11,13,27H,14-15H2
InChIKeyLKIZZRLAHAIMKS-UHFFFAOYSA-N
XLogP5.45
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 664467) is 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCc1cccnc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is LKIZZRLAHAIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2/c24-19-7-3-16(4-8-19)15-29-20-9-5-18(6-10-20)22-28-21(12-25)23(30-22)27-14-17-2-1-11-26-13-17/h1-11,13,27H,14-15H2.
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 416.87 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).