S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride

C23H27ClFN3O2S — CID 173108997

About S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride (PubChem CID 173108997) has the molecular formula C23H27ClFN3O2S and a molecular weight of 464.01 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride.

Molecular Properties

• Compound Name: S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride
• PubChem CID: 173108997
• Molecular Formula: C23H27ClFN3O2S
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.15
• IUPAC Name: S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1ccnn1C.Cl
• InChI: InChI=1S/C23H26FN3O2S.ClH/c1-15(28)30-21-10-12-27(14-17(21)13-18-9-11-25-26(18)2)22(23(29)16-7-8-16)19-5-3-4-6-20(19)24;/h3-6,9,11,13,16,21-22H,7-8,10,12,14H2,1-2H3;1H
• InChIKey: VLZGKDWUBIFQMG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride?

The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride (CID 173108997) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride.

What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride?

The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1ccnn1C.Cl.

What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride?

The InChIKey is VLZGKDWUBIFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S.ClH/c1-15(28)30-21-10-12-27(14-17(21)13-18-9-11-25-26(18)2)22(23(29)16-7-8-16)19-5-3-4-6-20(19)24;/h3-6,9,11,13,16,21-22H,7-8,10,12,14H2,1-2H3;1H.

What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride?

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride has a molecular weight of 464.01 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride is sourced from PubChem (CID 173108997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).