2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H28FN3O4S — CID 29497778

About 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 29497778) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 29497778
• Molecular Formula: C25H28FN3O4S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.18
• IUPAC Name: 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NC(=O)CCc2ncc(-c3ccccc3F)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H28FN3O4S/c1-32-14-6-13-27-24(31)23-17-8-3-5-10-20(17)34-25(23)29-21(30)11-12-22-28-15-19(33-22)16-7-2-4-9-18(16)26/h2,4,7,9,15H,3,5-6,8,10-14H2,1H3,(H,27,31)(H,29,30)
• InChIKey: AANYTTXYGQKVJG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 29497778) is 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)CCc2ncc(-c3ccccc3F)o2)sc2c1CCCC2.

What is the InChIKey of 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AANYTTXYGQKVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-32-14-6-13-27-24(31)23-17-8-3-5-10-20(17)34-25(23)29-21(30)11-12-22-28-15-19(33-22)16-7-2-4-9-18(16)26/h2,4,7,9,15H,3,5-6,8,10-14H2,1H3,(H,27,31)(H,29,30).

What are the key properties of 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 29497778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).