3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide

C21H28Cl2N4O2 — CID 175133650

About 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide

3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide (PubChem CID 175133650) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide
• PubChem CID: 175133650
• Molecular Formula: C21H28Cl2N4O2
• Molecular Weight: 439.39 g/mol
• Exact Mass: 438.16
• IUPAC Name: 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide
• SMILES: CC1OC=C(C(N)=O)N1C1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
• InChI: InChI=1S/C21H28Cl2N4O2/c1-14-27(19(13-29-14)21(24)28)16-11-15(12-16)5-6-25-7-9-26(10-8-25)18-4-2-3-17(22)20(18)23/h2-4,13-16H,5-12H2,1H3,(H2,24,28)
• InChIKey: OMXZBTUPFPARSX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.39
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide?

The IUPAC name of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide (CID 175133650) is 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide?

The canonical SMILES for 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide is CC1OC=C(C(N)=O)N1C1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1.

What is the InChIKey of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide?

The InChIKey is OMXZBTUPFPARSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2/c1-14-27(19(13-29-14)21(24)28)16-11-15(12-16)5-6-25-7-9-26(10-8-25)18-4-2-3-17(22)20(18)23/h2-4,13-16H,5-12H2,1H3,(H2,24,28).

What are the key properties of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide?

3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-methyl-2H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 175133650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).