ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate

C27H36FN3O6S — CID 91251092

About ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate

ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate (PubChem CID 91251092) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
• PubChem CID: 91251092
• Molecular Formula: C27H36FN3O6S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.23
• IUPAC Name: ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(CC=C2CN(C(C(=O)OC)c3ccccc3F)CCC2SC(C)=O)CC1=O
• InChI: InChI=1S/C27H36FN3O6S/c1-4-37-25(34)11-14-30-16-15-29(18-24(30)33)12-9-20-17-31(13-10-23(20)38-19(2)32)26(27(35)36-3)21-7-5-6-8-22(21)28/h5-9,23,26H,4,10-18H2,1-3H3
• InChIKey: DVFFAJAATGVDBA-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 96.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate (CID 91251092) is ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(CC=C2CN(C(C(=O)OC)c3ccccc3F)CCC2SC(C)=O)CC1=O.

What is the InChIKey of ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?

The InChIKey is DVFFAJAATGVDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O6S/c1-4-37-25(34)11-14-30-16-15-29(18-24(30)33)12-9-20-17-31(13-10-23(20)38-19(2)32)26(27(35)36-3)21-7-5-6-8-22(21)28/h5-9,23,26H,4,10-18H2,1-3H3.

What are the key properties of ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate?

ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate has a molecular weight of 549.67 g/mol, XLogP of 2.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 91251092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).