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

C30H33Cl2N3O4 — CID 125001323

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

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125001323) has the molecular formula C30H33Cl2N3O4 and a molecular weight of 570.52 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-piperidin-1-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-piperidin-1-ylethanone
• PubChem CID: 125001323
• Molecular Formula: C30H33Cl2N3O4
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1
• InChI: InChI=1S/C30H33Cl2N3O4/c1-21-27(28(33-39-21)24-8-3-4-9-25(24)32)29(37)35-17-7-14-30(19-35,18-26(36)34-15-5-2-6-16-34)20-38-23-12-10-22(31)11-13-23/h3-4,8-13H,2,5-7,14-20H2,1H3/t30-/m0/s1
• InChIKey: SCMOEKJALSRDNH-PMERELPUSA-N
• XLogP: 6.66
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-piperidin-1-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-piperidin-1-ylethanone (CID 125001323) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-piperidin-1-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-piperidin-1-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-piperidin-1-ylethanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)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-piperidin-1-ylethanone?

The InChIKey is SCMOEKJALSRDNH-PMERELPUSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4/c1-21-27(28(33-39-21)24-8-3-4-9-25(24)32)29(37)35-17-7-14-30(19-35,18-26(36)34-15-5-2-6-16-34)20-38-23-12-10-22(31)11-13-23/h3-4,8-13H,2,5-7,14-20H2,1H3/t30-/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-piperidin-1-ylethanone?

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 570.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-piperidin-1-ylethanone is sourced from PubChem (CID 125001323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).