3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide

C26H26ClN3O3S — CID 3702381

About 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide

3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 3702381) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
• PubChem CID: 3702381
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
• SMILES: CCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1OC
• InChI: InChI=1S/C26H26ClN3O3S/c1-4-5-10-33-23-9-8-18(14-24(23)32-3)11-20(15-28)25(31)30-26-29-16-21(34-26)12-19-7-6-17(2)22(27)13-19/h6-9,11,13-14,16H,4-5,10,12H2,1-3H3,(H,29,30,31)
• InChIKey: YQWJDCICQROBGH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?

The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide (CID 3702381) is 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide.

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

The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is CCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1OC.

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

The InChIKey is YQWJDCICQROBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-4-5-10-33-23-9-8-18(14-24(23)32-3)11-20(15-28)25(31)30-26-29-16-21(34-26)12-19-7-6-17(2)22(27)13-19/h6-9,11,13-14,16H,4-5,10,12H2,1-3H3,(H,29,30,31).

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

3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 496.03 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butoxy-3-methoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 3702381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).