ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride

C25H35Cl2FN2O4S — CID 173130496

About ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride

ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride (PubChem CID 173130496) has the molecular formula C25H35Cl2FN2O4S and a molecular weight of 549.54 g/mol. Its IUPAC name is ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride
• PubChem CID: 173130496
• Molecular Formula: C25H35Cl2FN2O4S
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.17
• IUPAC Name: ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride
• SMILES: CCOC(=O)CN(C)CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.Cl
• InChI: InChI=1S/C25H33FN2O4S.2ClH/c1-4-32-23(30)16-27(3)13-11-19-15-28(14-12-22(19)33-17(2)29)24(25(31)18-9-10-18)20-7-5-6-8-21(20)26;;/h5-8,11,18,22,24H,4,9-10,12-16H2,1-3H3;2*1H
• InChIKey: SDLIIBHRKPPZTG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 66.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.46
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-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride (CID 173130496) is ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride.

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

The canonical SMILES for ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride is CCOC(=O)CN(C)CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.Cl.

What is the InChIKey of ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride?

The InChIKey is SDLIIBHRKPPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4S.2ClH/c1-4-32-23(30)16-27(3)13-11-19-15-28(14-12-22(19)33-17(2)29)24(25(31)18-9-10-18)20-7-5-6-8-21(20)26;;/h5-8,11,18,22,24H,4,9-10,12-16H2,1-3H3;2*1H.

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

ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride has a molecular weight of 549.54 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride is sourced from PubChem (CID 173130496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).