2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C29H31Cl2N3O5 — CID 124995083

About 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124995083) has the molecular formula C29H31Cl2N3O5 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 124995083
• Molecular Formula: C29H31Cl2N3O5
• Molecular Weight: 572.49 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1
• InChI: InChI=1S/C29H31Cl2N3O5/c1-20-26(27(32-39-20)23-5-2-3-6-24(23)31)28(36)34-12-4-11-29(18-34,17-25(35)33-13-15-37-16-14-33)19-38-22-9-7-21(30)8-10-22/h2-3,5-10H,4,11-19H2,1H3/t29-/m0/s1
• InChIKey: QJJFOODPXIDBQX-LJAQVGFWSA-N
• XLogP: 5.51
• TPSA: 85.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124995083) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1.

What is the InChIKey of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The InChIKey is QJJFOODPXIDBQX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31Cl2N3O5/c1-20-26(27(32-39-20)23-5-2-3-6-24(23)31)28(36)34-12-4-11-29(18-34,17-25(35)33-13-15-37-16-14-33)19-38-22-9-7-21(30)8-10-22/h2-3,5-10H,4,11-19H2,1H3/t29-/m0/s1.

What are the key properties of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 572.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124995083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).