ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate

C27H33FN4O4S — CID 87565630

About ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate

ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate (PubChem CID 87565630) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate
• PubChem CID: 87565630
• Molecular Formula: C27H33FN4O4S
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.22
• IUPAC Name: ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate
• SMILES: CCOC(=O)CCCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O
• InChI: InChI=1S/C27H33FN4O4S/c1-3-36-25(34)9-6-13-32-21(16-29-30-32)15-20-17-31(14-12-24(20)37-18(2)33)26(27(35)19-10-11-19)22-7-4-5-8-23(22)28/h4-5,7-8,15-16,19,24,26H,3,6,9-14,17H2,1-2H3/b20-15-
• InChIKey: ITWCZAJLCXLXJD-HKWRFOASSA-N
• XLogP: 4.22
• TPSA: 94.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.22
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-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate?

The IUPAC name of ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate (CID 87565630) is ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate is CCOC(=O)CCCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.

What is the InChIKey of ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate?

The InChIKey is ITWCZAJLCXLXJD-HKWRFOASSA-N. The full InChI is InChI=1S/C27H33FN4O4S/c1-3-36-25(34)9-6-13-32-21(16-29-30-32)15-20-17-31(14-12-24(20)37-18(2)33)26(27(35)19-10-11-19)22-7-4-5-8-23(22)28/h4-5,7-8,15-16,19,24,26H,3,6,9-14,17H2,1-2H3/b20-15-.

What are the key properties of ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate?

ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate has a molecular weight of 528.65 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate is sourced from PubChem (CID 87565630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).