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

C29H32ClN3O5 — CID 110081701

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

2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110081701) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 110081701
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCOCC2)C1
• InChI: InChI=1S/C29H32ClN3O5/c1-21-26(27(31-38-21)23-10-5-6-11-24(23)30)28(35)33-13-7-12-29(19-33,20-37-22-8-3-2-4-9-22)18-25(34)32-14-16-36-17-15-32/h2-6,8-11H,7,12-20H2,1H3
• InChIKey: QRSXGHLFYYSTHR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110081701) is 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

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

The canonical SMILES for 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCOCC2)C1.

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

The InChIKey is QRSXGHLFYYSTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-21-26(27(31-38-21)23-10-5-6-11-24(23)30)28(35)33-13-7-12-29(19-33,20-37-22-8-3-2-4-9-22)18-25(34)32-14-16-36-17-15-32/h2-6,8-11H,7,12-20H2,1H3.

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

2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 538.04 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110081701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).