5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C121H128N12O22S6 — CID 157111478

About 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 157111478) has the molecular formula C121H128N12O22S6 and a molecular weight of 2294.82 g/mol. Its IUPAC name is 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• PubChem CID: 157111478
• Molecular Formula: C121H128N12O22S6
• Molecular Weight: 2294.82 g/mol
• Exact Mass: 2292.76
• IUPAC Name: 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• SMILES: CC(C)(O)CCOC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.CS(=O)(=O)CCCOC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.[C-]#[N+]C1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.[C-]#[N+]c1ccc(OC2C=C(COc3ccc(C4=CC(=O)NS4=O)cc3)CCC2)cc1.[C-]#[N+]c1ccc(OC2C=C(COc3ccc(C4=CC(=O)NS4=O)cc3)CCC2)cn1
• InChI: InChI=1S/C27H34N2O5S.C26H32N2O6S2.C23H23N3O3S.C23H20N2O4S.C22H19N3O4S/c1-27(2,31)12-15-33-24-10-13-29(14-11-24)18-20-4-3-5-21(16-20)19-34-23-8-6-22(7-9-23)25-17-26(30)28-35(25)32;1-36(31,32)15-3-14-33-24-10-12-28(13-11-24)18-20-4-2-5-21(16-20)19-34-23-8-6-22(7-9-23)25-17-26(29)27-35(25)30;1-24-20-9-11-26(12-10-20)15-17-3-2-4-18(13-17)16-29-21-7-5-19(6-8-21)22-14-23(27)25-30(22)28;1-24-18-7-11-20(12-8-18)29-21-4-2-3-16(13-21)15-28-19-9-5-17(6-10-19)22-14-23(26)25-30(22)27;1-23-21-10-9-19(13-24-21)29-18-4-2-3-15(11-18)14-28-17-7-5-16(6-8-17)20-12-22(26)25-30(20)27/h3-9,16-17,24,31H,10-15,18-19H2,1-2H3,(H,28,30);2,4-9,16-17,24H,3,10-15,18-19H2,1H3,(H,27,29);2-8,13-14,20H,9-12,15-16H2,(H,25,27);5-14,21H,2-4,15H2,(H,25,26);5-13,18H,2-4,14H2,(H,25,26)
• InChIKey: AGXBWKKVTNMBLS-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 403.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 39
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2294.82
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The IUPAC name of 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 157111478) is 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

What is the SMILES notation for 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The canonical SMILES for 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is CC(C)(O)CCOC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.CS(=O)(=O)CCCOC1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.[C-]#[N+]C1CCN(Cc2cccc(COc3ccc(C4=CC(=O)NS4=O)cc3)c2)CC1.[C-]#[N+]c1ccc(OC2C=C(COc3ccc(C4=CC(=O)NS4=O)cc3)CCC2)cc1.[C-]#[N+]c1ccc(OC2C=C(COc3ccc(C4=CC(=O)NS4=O)cc3)CCC2)cn1.

What is the InChIKey of 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The InChIKey is AGXBWKKVTNMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S.C26H32N2O6S2.C23H23N3O3S.C23H20N2O4S.C22H19N3O4S/c1-27(2,31)12-15-33-24-10-13-29(14-11-24)18-20-4-3-5-21(16-20)19-34-23-8-6-22(7-9-23)25-17-26(30)28-35(25)32;1-36(31,32)15-3-14-33-24-10-12-28(13-11-24)18-20-4-2-5-21(16-20)19-34-23-8-6-22(7-9-23)25-17-26(29)27-35(25)30;1-24-20-9-11-26(12-10-20)15-17-3-2-4-18(13-17)16-29-21-7-5-19(6-8-21)22-14-23(27)25-30(22)28;1-24-18-7-11-20(12-8-18)29-21-4-2-3-16(13-21)15-28-19-9-5-17(6-10-19)22-14-23(26)25-30(22)27;1-23-21-10-9-19(13-24-21)29-18-4-2-3-15(11-18)14-28-17-7-5-16(6-8-17)20-12-22(26)25-30(20)27/h3-9,16-17,24,31H,10-15,18-19H2,1-2H3,(H,28,30);2,4-9,16-17,24H,3,10-15,18-19H2,1H3,(H,27,29);2-8,13-14,20H,9-12,15-16H2,(H,25,27);5-14,21H,2-4,15H2,(H,25,26);5-13,18H,2-4,14H2,(H,25,26).

What are the key properties of 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 2294.82 g/mol, XLogP of 17.65, 39 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[[4-(3-hydroxy-3-methylbutoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-(4-isocyanophenoxy)cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(4-isocyanopiperidin-1-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[(6-isocyano-3-pyridinyl)oxy]cyclohexen-1-yl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[3-[[4-(3-methylsulfonylpropoxy)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 157111478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).