4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide

C29H30N4O3S2 — CID 4618906

About 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide

4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide (PubChem CID 4618906) has the molecular formula C29H30N4O3S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide
• PubChem CID: 4618906
• Molecular Formula: C29H30N4O3S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.18
• IUPAC Name: 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide
• SMILES: CCOc1ccc(OCc2ccc(C(=O)NN=Cc3sc(N4CCCCC4)nc3-c3cccs3)cc2)cc1
• InChI: InChI=1S/C29H30N4O3S2/c1-2-35-23-12-14-24(15-13-23)36-20-21-8-10-22(11-9-21)28(34)32-30-19-26-27(25-7-6-18-37-25)31-29(38-26)33-16-4-3-5-17-33/h6-15,18-19H,2-5,16-17,20H2,1H3,(H,32,34)
• InChIKey: FLTTTYLDGVOWSZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 76.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide?

The IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide (CID 4618906) is 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide is CCOc1ccc(OCc2ccc(C(=O)NN=Cc3sc(N4CCCCC4)nc3-c3cccs3)cc2)cc1.

What is the InChIKey of 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide?

The InChIKey is FLTTTYLDGVOWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S2/c1-2-35-23-12-14-24(15-13-23)36-20-21-8-10-22(11-9-21)28(34)32-30-19-26-27(25-7-6-18-37-25)31-29(38-26)33-16-4-3-5-17-33/h6-15,18-19H,2-5,16-17,20H2,1H3,(H,32,34).

What are the key properties of 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide?

4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide has a molecular weight of 546.72 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxyphenoxy)methyl]-N-[(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 4618906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).