methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C29H29Cl2N5O6 — CID 164601833

About methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 164601833) has the molecular formula C29H29Cl2N5O6 and a molecular weight of 614.49 g/mol. Its IUPAC name is methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 164601833
• Molecular Formula: C29H29Cl2N5O6
• Molecular Weight: 614.49 g/mol
• Exact Mass: 613.15
• IUPAC Name: methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN(C(=O)c4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C29H29Cl2N5O6/c1-39-29(38)18-2-4-22-23(12-18)36(15-20-6-11-40-20)26(33-22)16-34-7-9-35(10-8-34)28(37)25-14-32-27(42-25)17-41-24-5-3-19(30)13-21(24)31/h2-5,12-14,20H,6-11,15-17H2,1H3
• InChIKey: DIVDWEZKPMPQDZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 164601833) is methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(C(=O)c4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is DIVDWEZKPMPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O6/c1-39-29(38)18-2-4-22-23(12-18)36(15-20-6-11-40-20)26(33-22)16-34-7-9-35(10-8-34)28(37)25-14-32-27(42-25)17-41-24-5-3-19(30)13-21(24)31/h2-5,12-14,20H,6-11,15-17H2,1H3.

What are the key properties of methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 614.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 164601833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).