N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide

C23H25ClN2O4S — CID 46008413

About N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 46008413) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 46008413
• Molecular Formula: C23H25ClN2O4S
• Molecular Weight: 460.98 g/mol
• Exact Mass: 460.12
• IUPAC Name: N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C23H25ClN2O4S/c1-28-12-4-11-26(23(27)17-5-3-6-21(13-17)29-2)14-19-16-31-22(25-19)15-30-20-9-7-18(24)8-10-20/h3,5-10,13,16H,4,11-12,14-15H2,1-2H3
• InChIKey: LZBVBBXBLIAQOC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 46008413) is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1cccc(OC)c1.

What is the InChIKey of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is LZBVBBXBLIAQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-28-12-4-11-26(23(27)17-5-3-6-21(13-17)29-2)14-19-16-31-22(25-19)15-30-20-9-7-18(24)8-10-20/h3,5-10,13,16H,4,11-12,14-15H2,1-2H3.

What are the key properties of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 460.98 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 46008413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).