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

C23H17ClN4O2 — CID 40632224

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 40632224) has the molecular formula C23H17ClN4O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
• PubChem CID: 40632224
• Molecular Formula: C23H17ClN4O2
• Molecular Weight: 416.87 g/mol
• Exact Mass: 416.10
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
• SMILES: N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCc1cccnc1
• InChI: InChI=1S/C23H17ClN4O2/c24-20-6-2-1-5-18(20)15-29-19-9-7-17(8-10-19)22-28-21(12-25)23(30-22)27-14-16-4-3-11-26-13-16/h1-11,13,27H,14-15H2
• InChIKey: MDWHZFBNSXEHAM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.87
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 40632224) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCc1cccnc1.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

The InChIKey is MDWHZFBNSXEHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2/c24-20-6-2-1-5-18(20)15-29-19-9-7-17(8-10-19)22-28-21(12-25)23(30-22)27-14-16-4-3-11-26-13-16/h1-11,13,27H,14-15H2.

What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

2-[4-[(2-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-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 40632224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).