2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide

C29H30N2O4S — CID 91612828

About 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide

2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide (PubChem CID 91612828) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide
• PubChem CID: 91612828
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide
• SMILES: CCCCOc1ccc(C(C)C(=O)Nc2cccc(-c3ccc(Cc4sc(=O)[nH]c4O)cc3)c2)cc1
• InChI: InChI=1S/C29H30N2O4S/c1-3-4-16-35-25-14-12-21(13-15-25)19(2)27(32)30-24-7-5-6-23(18-24)22-10-8-20(9-11-22)17-26-28(33)31-29(34)36-26/h5-15,18-19,33H,3-4,16-17H2,1-2H3,(H,30,32)(H,31,34)
• InChIKey: ODTVQJWCBHBWGO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide?

The IUPAC name of 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide (CID 91612828) is 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide.

What is the SMILES notation for 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide?

The canonical SMILES for 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide is CCCCOc1ccc(C(C)C(=O)Nc2cccc(-c3ccc(Cc4sc(=O)[nH]c4O)cc3)c2)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide?

The InChIKey is ODTVQJWCBHBWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-3-4-16-35-25-14-12-21(13-15-25)19(2)27(32)30-24-7-5-6-23(18-24)22-10-8-20(9-11-22)17-26-28(33)31-29(34)36-26/h5-15,18-19,33H,3-4,16-17H2,1-2H3,(H,30,32)(H,31,34).

What are the key properties of 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide?

2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide has a molecular weight of 502.64 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 91612828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).