methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C30H32Cl2N4O5 — CID 164601844

About methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 164601844) has the molecular formula C30H32Cl2N4O5 and a molecular weight of 599.52 g/mol. Its IUPAC name is methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 164601844
• Molecular Formula: C30H32Cl2N4O5
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.17
• IUPAC Name: methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(Cc4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H32Cl2N4O5/c1-38-30(37)20-2-4-25-26(13-20)36(16-22-8-11-39-22)28(34-25)17-35-9-6-19(7-10-35)12-23-15-33-29(41-23)18-40-27-5-3-21(31)14-24(27)32/h2-5,13-15,19,22H,6-12,16-18H2,1H3/t22-/m0/s1
• InChIKey: OCXYKPBOQFCYFQ-QFIPXVFZSA-N
• XLogP: 5.94
• TPSA: 91.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 164601844) is methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(Cc4cnc(COc5ccc(Cl)cc5Cl)o4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is OCXYKPBOQFCYFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32Cl2N4O5/c1-38-30(37)20-2-4-25-26(13-20)36(16-22-8-11-39-22)28(34-25)17-35-9-6-19(7-10-35)12-23-15-33-29(41-23)18-40-27-5-3-21(31)14-24(27)32/h2-5,13-15,19,22H,6-12,16-18H2,1H3/t22-/m0/s1.

What are the key properties of methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 599.52 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 164601844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).