2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C28H28ClFN4O4S — CID 167388684

About 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167388684) has the molecular formula C28H28ClFN4O4S and a molecular weight of 571.07 g/mol. Its IUPAC name is 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167388684
• Molecular Formula: C28H28ClFN4O4S
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C28H28ClFN4O4S/c29-19-3-1-17(23(30)13-19)11-20-16-39-28(31-20)38-21-5-8-33(9-6-21)15-26-32-24-4-2-18(27(35)36)12-25(24)34(26)14-22-7-10-37-22/h1-4,12-13,16,21-22H,5-11,14-15H2,(H,35,36)
• InChIKey: LDAWMTHWAUYEOV-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167388684) is 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is LDAWMTHWAUYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4S/c29-19-3-1-17(23(30)13-19)11-20-16-39-28(31-20)38-21-5-8-33(9-6-21)15-26-32-24-4-2-18(27(35)36)12-25(24)34(26)14-22-7-10-37-22/h1-4,12-13,16,21-22H,5-11,14-15H2,(H,35,36).

What are the key properties of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 571.07 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167388684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).