S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride

C22H25ClFN3O3S2 — CID 23139156

About S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride (PubChem CID 23139156) has the molecular formula C22H25ClFN3O3S2 and a molecular weight of 498.05 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride.

Molecular Properties

• Compound Name: S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride
• PubChem CID: 23139156
• Molecular Formula: C22H25ClFN3O3S2
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.10
• IUPAC Name: S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride
• SMILES: COCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1csnn1.Cl
• InChI: InChI=1S/C22H24FN3O3S2.ClH/c1-29-12-20(27)31-19-8-9-26(11-15(19)10-16-13-30-25-24-16)21(22(28)14-6-7-14)17-4-2-3-5-18(17)23;/h2-5,10,13-14,19,21H,6-9,11-12H2,1H3;1H/b15-10-
• InChIKey: WPWUZHLBUBYWBV-AZJSCORLSA-N
• XLogP: 4.18
• TPSA: 72.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride?

The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride (CID 23139156) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride.

What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride?

The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride is COCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1csnn1.Cl.

What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride?

The InChIKey is WPWUZHLBUBYWBV-AZJSCORLSA-N. The full InChI is InChI=1S/C22H24FN3O3S2.ClH/c1-29-12-20(27)31-19-8-9-26(11-15(19)10-16-13-30-25-24-16)21(22(28)14-6-7-14)17-4-2-3-5-18(17)23;/h2-5,10,13-14,19,21H,6-9,11-12H2,1H3;1H/b15-10-;.

What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride?

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride has a molecular weight of 498.05 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-methoxyethanethioate;hydrochloride is sourced from PubChem (CID 23139156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).