ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride

C27H34ClFN4O4S — CID 74020329

About ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride

ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride (PubChem CID 74020329) has the molecular formula C27H34ClFN4O4S and a molecular weight of 565.11 g/mol. Its IUPAC name is ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride
• PubChem CID: 74020329
• Molecular Formula: C27H34ClFN4O4S
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.20
• IUPAC Name: ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)nn1.Cl
• InChI: InChI=1S/C27H33FN4O4S.ClH/c1-3-36-25(34)9-6-13-32-17-21(29-30-32)15-20-16-31(14-12-24(20)37-18(2)33)26(27(35)19-10-11-19)22-7-4-5-8-23(22)28;/h4-5,7-8,15,17,19,24,26H,3,6,9-14,16H2,1-2H3;1H
• InChIKey: WYIJNUDDZOAVDG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 94.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride (CID 74020329) is ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride.

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

The canonical SMILES for ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)nn1.Cl.

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

The InChIKey is WYIJNUDDZOAVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4S.ClH/c1-3-36-25(34)9-6-13-32-17-21(29-30-32)15-20-16-31(14-12-24(20)37-18(2)33)26(27(35)19-10-11-19)22-7-4-5-8-23(22)28;/h4-5,7-8,15,17,19,24,26H,3,6,9-14,16H2,1-2H3;1H.

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

ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride has a molecular weight of 565.11 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 74020329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).