2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide

C26H27N3O2S — CID 5167844

About 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide

2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide (PubChem CID 5167844) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide
• PubChem CID: 5167844
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide
• SMILES: CCCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C26H27N3O2S/c1-3-4-5-14-31-23-12-10-20(11-13-23)15-22(17-27)25(30)29-26-28-18-24(32-26)16-21-8-6-19(2)7-9-21/h6-13,15,18H,3-5,14,16H2,1-2H3,(H,28,29,30)
• InChIKey: AAOVDMXHIMMSLA-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide (CID 5167844) is 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)cc1.

What is the InChIKey of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide?

The InChIKey is AAOVDMXHIMMSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-3-4-5-14-31-23-12-10-20(11-13-23)15-22(17-27)25(30)29-26-28-18-24(32-26)16-21-8-6-19(2)7-9-21/h6-13,15,18H,3-5,14,16H2,1-2H3,(H,28,29,30).

What are the key properties of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide?

2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide has a molecular weight of 445.59 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5167844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).