ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate

C26H34FN3O4S — CID 90703375

About ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate

ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 90703375) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
• PubChem CID: 90703375
• Molecular Formula: C26H34FN3O4S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.23
• IUPAC Name: ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O
• InChI: InChI=1S/C26H34FN3O4S/c1-2-34-24(32)17-29-14-13-28(16-23(29)31)11-9-19-15-30(12-10-22(19)35)25(26(33)18-7-8-18)20-5-3-4-6-21(20)27/h3-6,9,18,22,25,35H,2,7-8,10-17H2,1H3
• InChIKey: JZTAFZPGYLVINH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 70.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate (CID 90703375) is ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O.

What is the InChIKey of ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate?

The InChIKey is JZTAFZPGYLVINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-2-34-24(32)17-29-14-13-28(16-23(29)31)11-9-19-15-30(12-10-22(19)35)25(26(33)18-7-8-18)20-5-3-4-6-21(20)27/h3-6,9,18,22,25,35H,2,7-8,10-17H2,1H3.

What are the key properties of ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate?

ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 503.64 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 90703375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).