2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile

C32H33ClN4O3 — CID 98199082

About 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 98199082) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
• PubChem CID: 98199082
• Molecular Formula: C32H33ClN4O3
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
• SMILES: CC(C)c1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N2CCOCC2)cc1
• InChI: InChI=1S/C32H33ClN4O3/c1-22(2)23-7-9-24(10-8-23)30(37-15-17-38-18-16-37)20-35-32-29(19-34)36-31(40-32)25-11-13-27(14-12-25)39-21-26-5-3-4-6-28(26)33/h3-14,22,30,35H,15-18,20-21H2,1-2H3/t30-/m0/s1
• InChIKey: ARECGONBEMMGMP-PMERELPUSA-N
• XLogP: 7.05
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile (CID 98199082) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile is CC(C)c1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N2CCOCC2)cc1.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?

The InChIKey is ARECGONBEMMGMP-PMERELPUSA-N. The full InChI is InChI=1S/C32H33ClN4O3/c1-22(2)23-7-9-24(10-8-23)30(37-15-17-38-18-16-37)20-35-32-29(19-34)36-31(40-32)25-11-13-27(14-12-25)39-21-26-5-3-4-6-28(26)33/h3-14,22,30,35H,15-18,20-21H2,1-2H3/t30-/m0/s1.

What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 557.09 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 98199082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).