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

C27H28ClN3O2S — CID 3825571

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

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide (PubChem CID 3825571) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
• PubChem CID: 3825571
• Molecular Formula: C27H28ClN3O2S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C27H28ClN3O2S/c1-3-4-5-6-13-33-23-11-9-20(10-12-23)14-22(17-29)26(32)31-27-30-18-24(34-27)15-21-8-7-19(2)25(28)16-21/h7-12,14,16,18H,3-6,13,15H2,1-2H3,(H,30,31,32)
• InChIKey: ZCLPNEHTCDGVMW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	7.20
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 N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide?

The IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide (CID 3825571) is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1.

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

The InChIKey is ZCLPNEHTCDGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-3-4-5-6-13-33-23-11-9-20(10-12-23)14-22(17-29)26(32)31-27-30-18-24(34-27)15-21-8-7-19(2)25(28)16-21/h7-12,14,16,18H,3-6,13,15H2,1-2H3,(H,30,31,32).

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

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide has a molecular weight of 494.06 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3825571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).