ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate

C28H37FN2O4S — CID 58000365

About ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate (PubChem CID 58000365) has the molecular formula C28H37FN2O4S and a molecular weight of 516.68 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate
• PubChem CID: 58000365
• Molecular Formula: C28H37FN2O4S
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.25
• IUPAC Name: ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)CC1
• InChI: InChI=1S/C28H37FN2O4S/c1-3-35-26(33)18-30-13-10-20(11-14-30)16-22-17-31(15-12-25(22)36-19(2)32)27(28(34)21-8-9-21)23-6-4-5-7-24(23)29/h4-7,16,20-21,25,27H,3,8-15,17-18H2,1-2H3/b22-16+
• InChIKey: QMLVCILAXHHMDU-CJLVFECKSA-N
• XLogP: 4.40
• TPSA: 66.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate (CID 58000365) is ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)CC1.

What is the InChIKey of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate?

The InChIKey is QMLVCILAXHHMDU-CJLVFECKSA-N. The full InChI is InChI=1S/C28H37FN2O4S/c1-3-35-26(33)18-30-13-10-20(11-14-30)16-22-17-31(15-12-25(22)36-19(2)32)27(28(34)21-8-9-21)23-6-4-5-7-24(23)29/h4-7,16,20-21,25,27H,3,8-15,17-18H2,1-2H3/b22-16+.

What are the key properties of ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate?

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate has a molecular weight of 516.68 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 58000365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).