5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C29H32N2O5S — CID 67972149

About 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 67972149) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• PubChem CID: 67972149
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• SMILES: Cc1cc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C
• InChI: InChI=1S/C29H32N2O5S/c1-18-15-27(35-14-13-29(4,5)33)30-20(3)28(18)24-8-6-7-22(19(24)2)17-36-23-11-9-21(10-12-23)25-16-26(32)31-37(25)34/h6-12,15-16,33H,13-14,17H2,1-5H3,(H,31,32)
• InChIKey: CPLLJKUUZVLYOF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The IUPAC name of 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 67972149) is 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

What is the SMILES notation for 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The canonical SMILES for 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is Cc1cc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1C.

What is the InChIKey of 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The InChIKey is CPLLJKUUZVLYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-18-15-27(35-14-13-29(4,5)33)30-20(3)28(18)24-8-6-7-22(19(24)2)17-36-23-11-9-21(10-12-23)25-16-26(32)31-37(25)34/h6-12,15-16,33H,13-14,17H2,1-5H3,(H,31,32).

What are the key properties of 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 520.65 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 67972149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).