(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide

C27H27FN2O4S — CID 40786071

About (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide

(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide (PubChem CID 40786071) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide
• PubChem CID: 40786071
• Molecular Formula: C27H27FN2O4S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H27FN2O4S/c28-22-10-4-3-9-21(22)26(27(32)29-18-6-1-2-7-18)30(25(31)17-20-8-5-15-35-20)19-11-12-23-24(16-19)34-14-13-33-23/h3-5,8-12,15-16,18,26H,1-2,6-7,13-14,17H2,(H,29,32)/t26-/m1/s1
• InChIKey: WUGUVKRAZQONHJ-AREMUKBSSA-N
• XLogP: 5.03
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide (CID 40786071) is (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide is O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide?

The InChIKey is WUGUVKRAZQONHJ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c28-22-10-4-3-9-21(22)26(27(32)29-18-6-1-2-7-18)30(25(31)17-20-8-5-15-35-20)19-11-12-23-24(16-19)34-14-13-33-23/h3-5,8-12,15-16,18,26H,1-2,6-7,13-14,17H2,(H,29,32)/t26-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide?

(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide has a molecular weight of 494.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 40786071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).