N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide

C26H30FN3O5S — CID 86609291

About N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide

N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide (PubChem CID 86609291) has the molecular formula C26H30FN3O5S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
• PubChem CID: 86609291
• Molecular Formula: C26H30FN3O5S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2nc(CCCCCNC(=O)COCc3ccc(F)cc3)cs2)cc1OC
• InChI: InChI=1S/C26H30FN3O5S/c1-33-22-12-9-19(14-23(22)34-2)25(32)30-26-29-21(17-36-26)6-4-3-5-13-28-24(31)16-35-15-18-7-10-20(27)11-8-18/h7-12,14,17H,3-6,13,15-16H2,1-2H3,(H,28,31)(H,29,30,32)
• InChIKey: KVICLIGRNTZIJX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide (CID 86609291) is N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nc(CCCCCNC(=O)COCc3ccc(F)cc3)cs2)cc1OC.

What is the InChIKey of N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide?

The InChIKey is KVICLIGRNTZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5S/c1-33-22-12-9-19(14-23(22)34-2)25(32)30-26-29-21(17-36-26)6-4-3-5-13-28-24(31)16-35-15-18-7-10-20(27)11-8-18/h7-12,14,17H,3-6,13,15-16H2,1-2H3,(H,28,31)(H,29,30,32).

What are the key properties of N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide?

N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 515.61 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 86609291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).