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

C24H28ClFN4O4S — CID 23138737

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

methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride (PubChem CID 23138737) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride
• PubChem CID: 23138737
• Molecular Formula: C24H28ClFN4O4S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride
• SMILES: COC(=O)Cn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl
• InChI: InChI=1S/C24H27FN4O4S.ClH/c1-15(30)34-21-9-10-28(13-17(21)11-18-12-26-27-29(18)14-22(31)33-2)23(24(32)16-7-8-16)19-5-3-4-6-20(19)25;/h3-6,11-12,16,21,23H,7-10,13-14H2,1-2H3;1H/b17-11-
• InChIKey: QVZWDXKGVRQRAT-CULRIWENSA-N
• XLogP: 3.47
• TPSA: 94.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	3.47
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 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride (CID 23138737) is methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride.

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

The canonical SMILES for methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride is COC(=O)Cn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.

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

The InChIKey is QVZWDXKGVRQRAT-CULRIWENSA-N. The full InChI is InChI=1S/C24H27FN4O4S.ClH/c1-15(30)34-21-9-10-28(13-17(21)11-18-12-26-27-29(18)14-22(31)33-2)23(24(32)16-7-8-16)19-5-3-4-6-20(19)25;/h3-6,11-12,16,21,23H,7-10,13-14H2,1-2H3;1H/b17-11-;.

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

methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride has a molecular weight of 523.03 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 23138737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).