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

C24H30ClN3O4 — CID 110079016

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

2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110079016) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
• PubChem CID: 110079016
• Molecular Formula: C24H30ClN3O4
• Molecular Weight: 459.97 g/mol
• Exact Mass: 459.19
• IUPAC Name: 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
• SMILES: Cc1ocnc1C(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1
• InChI: InChI=1S/C24H30ClN3O4/c1-18-22(26-17-32-18)23(30)28-12-6-9-24(15-28,14-21(29)27-10-3-2-4-11-27)16-31-20-8-5-7-19(25)13-20/h5,7-8,13,17H,2-4,6,9-12,14-16H2,1H3
• InChIKey: RJCAHLUIYYAWFM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110079016) is 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

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

The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is Cc1ocnc1C(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1.

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

The InChIKey is RJCAHLUIYYAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-18-22(26-17-32-18)23(30)28-12-6-9-24(15-28,14-21(29)27-10-3-2-4-11-27)16-31-20-8-5-7-19(25)13-20/h5,7-8,13,17H,2-4,6,9-12,14-16H2,1H3.

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

2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 459.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110079016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).