2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid

C30H30Cl2N4O5S — CID 164601803

About 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601803) has the molecular formula C30H30Cl2N4O5S and a molecular weight of 629.57 g/mol. Its IUPAC name is 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601803
• Molecular Formula: C30H30Cl2N4O5S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.13
• IUPAC Name: 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4cc(COc5ccc(Cl)cc5Cl)ccn4)CC3)n([C@@H](S)C3CCO3)c2c1
• InChI: InChI=1S/C30H30Cl2N4O5S/c31-20-2-4-25(22(32)15-20)40-17-18-5-9-33-28(13-18)41-21-6-10-35(11-7-21)16-27-34-23-3-1-19(30(37)38)14-24(23)36(27)29(42)26-8-12-39-26/h1-5,9,13-15,21,26,29,42H,6-8,10-12,16-17H2,(H,37,38)/t26?,29-/m0/s1
• InChIKey: LDYXZISQZXHQLT-BTMGADRYSA-N
• XLogP: 6.28
• TPSA: 98.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid (CID 164601803) is 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cc(COc5ccc(Cl)cc5Cl)ccn4)CC3)n([C@@H](S)C3CCO3)c2c1.

What is the InChIKey of 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is LDYXZISQZXHQLT-BTMGADRYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5S/c31-20-2-4-25(22(32)15-20)40-17-18-5-9-33-28(13-18)41-21-6-10-35(11-7-21)16-27-34-23-3-1-19(30(37)38)14-24(23)36(27)29(42)26-8-12-39-26/h1-5,9,13-15,21,26,29,42H,6-8,10-12,16-17H2,(H,37,38)/t26?,29-/m0/s1.

What are the key properties of 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid?

2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 629.57 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).