4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C32H35ClN4O4S — CID 58835055

About 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58835055) has the molecular formula C32H35ClN4O4S and a molecular weight of 607.18 g/mol. Its IUPAC name is 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 58835055
• Molecular Formula: C32H35ClN4O4S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.21
• IUPAC Name: 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• SMILES: O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCSCC5)CC4c4cccc(Cl)c4)CC3)cn2)cc1
• InChI: InChI=1S/C32H35ClN4O4S/c33-25-3-1-2-24(18-25)29-21-36(26-12-16-42-17-13-26)32(40)37(29)27-10-14-35(15-11-27)20-22-4-9-30(34-19-22)41-28-7-5-23(6-8-28)31(38)39/h1-9,18-19,26-27,29H,10-17,20-21H2,(H,38,39)
• InChIKey: COAJMXYYWNHVCW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 58835055) is 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCSCC5)CC4c4cccc(Cl)c4)CC3)cn2)cc1.

What is the InChIKey of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The InChIKey is COAJMXYYWNHVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O4S/c33-25-3-1-2-24(18-25)29-21-36(26-12-16-42-17-13-26)32(40)37(29)27-10-14-35(15-11-27)20-22-4-9-30(34-19-22)41-28-7-5-23(6-8-28)31(38)39/h1-9,18-19,26-27,29H,10-17,20-21H2,(H,38,39).

What are the key properties of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 607.18 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(thian-4-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58835055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).