ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C28H29FN2O5S — CID 4546439

About ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4546439) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4546439
• Molecular Formula: C28H29FN2O5S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.18
• IUPAC Name: ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)nc1C
• InChI: InChI=1S/C28H29FN2O5S/c1-3-35-25(33)24-19(2)30-27(37-24)31(17-20-10-5-4-6-11-20)23(32)18-36-26(34)28(14-7-8-15-28)21-12-9-13-22(29)16-21/h4-6,9-13,16H,3,7-8,14-15,17-18H2,1-2H3
• InChIKey: NBKQOAPGJONRLV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4546439) is ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)nc1C.

What is the InChIKey of ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NBKQOAPGJONRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-3-35-25(33)24-19(2)30-27(37-24)31(17-20-10-5-4-6-11-20)23(32)18-36-26(34)28(14-7-8-15-28)21-12-9-13-22(29)16-21/h4-6,9-13,16H,3,7-8,14-15,17-18H2,1-2H3.

What are the key properties of ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4546439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).