4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid

C25H28N4O6S — CID 91475115

About 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid

4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 91475115) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
• PubChem CID: 91475115
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
• SMILES: CC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCC(COc4ccc(C(=O)O)cc4)CC3)cn2)c1O
• InChI: InChI=1S/C25H28N4O6S/c1-15(2)21-22(30)29(24(36)27-21)20-8-7-19(13-26-20)35-25(33)28-11-9-16(10-12-28)14-34-18-5-3-17(4-6-18)23(31)32/h3-8,13,15-16,30H,9-12,14H2,1-2H3,(H,27,36)(H,31,32)
• InChIKey: VQQDZNDMVXOHGR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 129.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid (CID 91475115) is 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid is CC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCC(COc4ccc(C(=O)O)cc4)CC3)cn2)c1O.

What is the InChIKey of 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?

The InChIKey is VQQDZNDMVXOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-15(2)21-22(30)29(24(36)27-21)20-8-7-19(13-26-20)35-25(33)28-11-9-16(10-12-28)14-34-18-5-3-17(4-6-18)23(31)32/h3-8,13,15-16,30H,9-12,14H2,1-2H3,(H,27,36)(H,31,32).

What are the key properties of 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?

4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 512.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 91475115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).