2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide

C23H20ClN3O2S — CID 60599809

About 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide (PubChem CID 60599809) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
• PubChem CID: 60599809
• Molecular Formula: C23H20ClN3O2S
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.10
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
• SMILES: C=CCN(Cc1cccc(C#N)c1)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C
• InChI: InChI=1S/C23H20ClN3O2S/c1-3-11-27(14-18-6-4-5-17(12-18)13-25)23(28)22-16(2)26-21(30-22)15-29-20-9-7-19(24)8-10-20/h3-10,12H,1,11,14-15H2,2H3
• InChIKey: RFQRCSVYLZYIHL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 66.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide (CID 60599809) is 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide is C=CCN(Cc1cccc(C#N)c1)C(=O)c1sc(COc2ccc(Cl)cc2)nc1C.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?

The InChIKey is RFQRCSVYLZYIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-3-11-27(14-18-6-4-5-17(12-18)13-25)23(28)22-16(2)26-21(30-22)15-29-20-9-7-19(24)8-10-20/h3-10,12H,1,11,14-15H2,2H3.

What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?

2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide has a molecular weight of 437.95 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 60599809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).