5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C28H33ClN4O2 — CID 51699180

About 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 51699180) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 51699180
• Molecular Formula: C28H33ClN4O2
• Molecular Weight: 493.05 g/mol
• Exact Mass: 492.23
• IUPAC Name: 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
• SMILES: CC(C)(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1
• InChI: InChI=1S/C28H33ClN4O2/c1-28(2,3)21-9-7-20(8-10-21)25(33-15-5-4-6-16-33)18-31-27-24(17-30)32-26(35-27)19-34-23-13-11-22(29)12-14-23/h7-14,25,31H,4-6,15-16,18-19H2,1-3H3/t25-/m0/s1
• InChIKey: HEGWVPIFWXSNIY-VWLOTQADSA-N
• XLogP: 6.72
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.05
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 51699180) is 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is CC(C)(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)cc1.

What is the InChIKey of 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is HEGWVPIFWXSNIY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-28(2,3)21-9-7-20(8-10-21)25(33-15-5-4-6-16-33)18-31-27-24(17-30)32-26(35-27)19-34-23-13-11-22(29)12-14-23/h7-14,25,31H,4-6,15-16,18-19H2,1-3H3/t25-/m0/s1.

What are the key properties of 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 493.05 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51699180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).