3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C24H26N2O3S — CID 3325625

About 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3325625) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3325625
• Molecular Formula: C24H26N2O3S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.17
• IUPAC Name: 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCCOc1ccccc1C=CC(=O)Nc1nc(-c2ccc(OCC)cc2)cs1
• InChI: InChI=1S/C24H26N2O3S/c1-3-5-16-29-22-9-7-6-8-19(22)12-15-23(27)26-24-25-21(17-30-24)18-10-13-20(14-11-18)28-4-2/h6-15,17H,3-5,16H2,1-2H3,(H,25,26,27)
• InChIKey: PXENSKNQQMFHBH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	6.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3325625) is 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCCOc1ccccc1C=CC(=O)Nc1nc(-c2ccc(OCC)cc2)cs1.

What is the InChIKey of 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is PXENSKNQQMFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-3-5-16-29-22-9-7-6-8-19(22)12-15-23(27)26-24-25-21(17-30-24)18-10-13-20(14-11-18)28-4-2/h6-15,17H,3-5,16H2,1-2H3,(H,25,26,27).

What are the key properties of 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3325625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).