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

C30H34Cl2N4O4 — CID 110081008

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

2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081008) has the molecular formula C30H34Cl2N4O4 and a molecular weight of 585.53 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 110081008
• Molecular Formula: C30H34Cl2N4O4
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1
• InChI: InChI=1S/C30H34Cl2N4O4/c1-21-27(28(33-40-21)24-6-3-4-7-25(24)32)29(38)36-13-5-12-30(19-36,20-39-23-10-8-22(31)9-11-23)18-26(37)35-16-14-34(2)15-17-35/h3-4,6-11H,5,12-20H2,1-2H3
• InChIKey: XMZDWMQGBINKHG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 79.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081008) is 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1.

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

The InChIKey is XMZDWMQGBINKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4/c1-21-27(28(33-40-21)24-6-3-4-7-25(24)32)29(38)36-13-5-12-30(19-36,20-39-23-10-8-22(31)9-11-23)18-26(37)35-16-14-34(2)15-17-35/h3-4,6-11H,5,12-20H2,1-2H3.

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

2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 585.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).