2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H32Cl2N6O4 — CID 164601388

About 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601388) has the molecular formula C31H32Cl2N6O4 and a molecular weight of 623.54 g/mol. Its IUPAC name is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601388
• Molecular Formula: C31H32Cl2N6O4
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.19
• IUPAC Name: 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Cc3cnc(COc4ccc(Cl)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H32Cl2N6O4/c1-2-38-19-34-14-23(38)16-39-27-12-21(31(40)41)3-5-26(27)36-29(39)17-37-9-7-20(8-10-37)11-24-15-35-30(43-24)18-42-28-6-4-22(32)13-25(28)33/h3-6,12-15,19-20H,2,7-11,16-18H2,1H3,(H,40,41)
• InChIKey: MMTPZLWTIBUAPC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 111.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164601388) is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(Cc3cnc(COc4ccc(Cl)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MMTPZLWTIBUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O4/c1-2-38-19-34-14-23(38)16-39-27-12-21(31(40)41)3-5-26(27)36-29(39)17-37-9-7-20(8-10-37)11-24-15-35-30(43-24)18-42-28-6-4-22(32)13-25(28)33/h3-6,12-15,19-20H,2,7-11,16-18H2,1H3,(H,40,41).

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

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 623.54 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).