5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide

C32H34ClN3O3 — CID 69040205

About 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide

5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide (PubChem CID 69040205) has the molecular formula C32H34ClN3O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 69040205
• Molecular Formula: C32H34ClN3O3
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.23
• IUPAC Name: 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide
• SMILES: O=C1C=CC=C(C2=CN(CCN3CCC(c4ccc(Cl)cc4C(=O)NCCc4ccccc4)CC3)C=CO2)C1
• InChI: InChI=1S/C32H34ClN3O3/c33-27-9-10-29(30(22-27)32(38)34-14-11-24-5-2-1-3-6-24)25-12-15-35(16-13-25)17-18-36-19-20-39-31(23-36)26-7-4-8-28(37)21-26/h1-10,19-20,22-23,25H,11-18,21H2,(H,34,38)
• InChIKey: HSPZQUXJLUTHJE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide (CID 69040205) is 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide is O=C1C=CC=C(C2=CN(CCN3CCC(c4ccc(Cl)cc4C(=O)NCCc4ccccc4)CC3)C=CO2)C1.

What is the InChIKey of 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide?

The InChIKey is HSPZQUXJLUTHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O3/c33-27-9-10-29(30(22-27)32(38)34-14-11-24-5-2-1-3-6-24)25-12-15-35(16-13-25)17-18-36-19-20-39-31(23-36)26-7-4-8-28(37)21-26/h1-10,19-20,22-23,25H,11-18,21H2,(H,34,38).

What are the key properties of 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide?

5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 544.10 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 69040205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).