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

C25H29FN4O4S — CID 23138660

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

methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate (PubChem CID 23138660) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate
• PubChem CID: 23138660
• Molecular Formula: C25H29FN4O4S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate
• SMILES: COC(=O)CCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O
• InChI: InChI=1S/C25H29FN4O4S/c1-16(31)35-22-9-11-29(24(25(33)17-7-8-17)20-5-3-4-6-21(20)26)15-18(22)13-19-14-27-28-30(19)12-10-23(32)34-2/h3-6,13-14,17,22,24H,7-12,15H2,1-2H3/b18-13-
• InChIKey: AWHJBWOTBGZMSF-AQTBWJFISA-N
• XLogP: 3.44
• TPSA: 94.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.44
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 methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate?

The IUPAC name of methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate (CID 23138660) is methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate.

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

The canonical SMILES for methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate is COC(=O)CCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.

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

The InChIKey is AWHJBWOTBGZMSF-AQTBWJFISA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-16(31)35-22-9-11-29(24(25(33)17-7-8-17)20-5-3-4-6-21(20)26)15-18(22)13-19-14-27-28-30(19)12-10-23(32)34-2/h3-6,13-14,17,22,24H,7-12,15H2,1-2H3/b18-13-.

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

methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate has a molecular weight of 500.60 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 23138660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).