ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate

C26H29FN2O4S — CID 93479347

About ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate

ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 93479347) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
• PubChem CID: 93479347
• Molecular Formula: C26H29FN2O4S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.18
• IUPAC Name: ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN([C@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccco2)CC1
• InChI: InChI=1S/C26H29FN2O4S/c1-3-20-16-21(25(34-20)28-24(30)22-9-6-14-33-22)23(18-7-5-8-19(27)15-18)29-12-10-17(11-13-29)26(31)32-4-2/h5-9,14-17,23H,3-4,10-13H2,1-2H3,(H,28,30)/t23-/m1/s1
• InChIKey: KSRDBCFVHZLLMI-HSZRJFAPSA-N
• XLogP: 5.66
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate (CID 93479347) is ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccco2)CC1.

What is the InChIKey of ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate?

The InChIKey is KSRDBCFVHZLLMI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-3-20-16-21(25(34-20)28-24(30)22-9-6-14-33-22)23(18-7-5-8-19(27)15-18)29-12-10-17(11-13-29)26(31)32-4-2/h5-9,14-17,23H,3-4,10-13H2,1-2H3,(H,28,30)/t23-/m1/s1.

What are the key properties of ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate?

ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 484.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 93479347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).