N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde

C31H40N4O4S — CID 142389911

About N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde

N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde (PubChem CID 142389911) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde.

Molecular Properties

• Compound Name: N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde
• PubChem CID: 142389911
• Molecular Formula: C31H40N4O4S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde
• SMILES: CC(=O)NCc1ccc(-c2scnc2C)cc1O.CC(C)C(C(=O)N1CCCC1)N(C)Cc1ccccc1C=O
• InChI: InChI=1S/C18H26N2O2.C13H14N2O2S/c1-14(2)17(18(22)20-10-6-7-11-20)19(3)12-15-8-4-5-9-16(15)13-21;1-8-13(18-7-15-8)10-3-4-11(12(17)5-10)6-14-9(2)16/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3;3-5,7,17H,6H2,1-2H3,(H,14,16)
• InChIKey: AWUOGRBUJFPLTC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde?

The IUPAC name of N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde (CID 142389911) is N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde.

What is the SMILES notation for N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde?

The canonical SMILES for N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde is CC(=O)NCc1ccc(-c2scnc2C)cc1O.CC(C)C(C(=O)N1CCCC1)N(C)Cc1ccccc1C=O.

What is the InChIKey of N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde?

The InChIKey is AWUOGRBUJFPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C13H14N2O2S/c1-14(2)17(18(22)20-10-6-7-11-20)19(3)12-15-8-4-5-9-16(15)13-21;1-8-13(18-7-15-8)10-3-4-11(12(17)5-10)6-14-9(2)16/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3;3-5,7,17H,6H2,1-2H3,(H,14,16).

What are the key properties of N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde?

N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde has a molecular weight of 564.75 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde is sourced from PubChem (CID 142389911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).