S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate

C23H24FN3O2S — CID 91468659

About S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 91468659) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate
• PubChem CID: 91468659
• Molecular Formula: C23H24FN3O2S
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.16
• IUPAC Name: S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnccn1
• InChI: InChI=1S/C23H24FN3O2S/c1-15(28)30-21-8-11-27(14-17(21)12-18-13-25-9-10-26-18)22(23(29)16-6-7-16)19-4-2-3-5-20(19)24/h2-5,9-10,12-13,16,21-22H,6-8,11,14H2,1H3
• InChIKey: COHGGFYLLMIJLY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 63.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	4.07
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-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?

The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate (CID 91468659) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate.

What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?

The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnccn1.

What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?

The InChIKey is COHGGFYLLMIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-15(28)30-21-8-11-27(14-17(21)12-18-13-25-9-10-26-18)22(23(29)16-6-7-16)19-4-2-3-5-20(19)24/h2-5,9-10,12-13,16,21-22H,6-8,11,14H2,1H3.

What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 425.53 g/mol, XLogP of 4.07, 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-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 91468659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).