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

C25H30ClFN4O4S — CID 23138659

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

methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate;hydrochloride (PubChem CID 23138659) has the molecular formula C25H30ClFN4O4S and a molecular weight of 537.06 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;hydrochloride.

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;hydrochloride
• PubChem CID: 23138659
• Molecular Formula: C25H30ClFN4O4S
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.17
• IUPAC Name: methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate;hydrochloride
• SMILES: COC(=O)CCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl
• InChI: InChI=1S/C25H29FN4O4S.ClH/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;1H/b18-13-
• InChIKey: QGYLNHAFHRQOEW-AAKIMCHBSA-N
• XLogP: 3.86
• TPSA: 94.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.86
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;hydrochloride?

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;hydrochloride (CID 23138659) is methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate;hydrochloride.

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;hydrochloride?

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;hydrochloride is COC(=O)CCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.

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;hydrochloride?

The InChIKey is QGYLNHAFHRQOEW-AAKIMCHBSA-N. The full InChI is InChI=1S/C25H29FN4O4S.ClH/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;1H/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;hydrochloride?

methyl 3-[5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]propanoate;hydrochloride has a molecular weight of 537.06 g/mol, XLogP of 3.86, 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;hydrochloride is sourced from PubChem (CID 23138659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).