4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide

C22H21ClN2O2S — CID 42682463

About 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide

4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 42682463) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide
• PubChem CID: 42682463
• Molecular Formula: C22H21ClN2O2S
• Molecular Weight: 412.94 g/mol
• Exact Mass: 412.10
• IUPAC Name: 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H21ClN2O2S/c1-3-11-25(22(26)17-7-9-18(23)10-8-17)13-19-15-28-21(24-19)14-27-20-6-4-5-16(2)12-20/h3-10,12,15H,1,11,13-14H2,2H3
• InChIKey: NGWCIMIETZGEMZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.94
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The IUPAC name of 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide (CID 42682463) is 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The InChIKey is NGWCIMIETZGEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-3-11-25(22(26)17-7-9-18(23)10-8-17)13-19-15-28-21(24-19)14-27-20-6-4-5-16(2)12-20/h3-10,12,15H,1,11,13-14H2,2H3.

What are the key properties of 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide?

4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 412.94 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 42682463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).