3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C24H25N3O5S — CID 4287630

About 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4287630) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4287630
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC
• InChI: InChI=1S/C24H25N3O5S/c1-3-4-5-14-32-21-12-6-17(15-22(21)31-2)7-13-23(28)26-24-25-20(16-33-24)18-8-10-19(11-9-18)27(29)30/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26,28)
• InChIKey: SVQQEOABPDQHTJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4287630) is 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC.

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

The InChIKey is SVQQEOABPDQHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-3-4-5-14-32-21-12-6-17(15-22(21)31-2)7-13-23(28)26-24-25-20(16-33-24)18-8-10-19(11-9-18)27(29)30/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26,28).

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

3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4287630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).