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

C24H25FN2O2S — CID 23138740

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 23138740) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate
• PubChem CID: 23138740
• Molecular Formula: C24H25FN2O2S
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.16
• IUPAC Name: S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccccn1
• InChI: InChI=1S/C24H25FN2O2S/c1-16(28)30-22-11-13-27(15-18(22)14-19-6-4-5-12-26-19)23(24(29)17-9-10-17)20-7-2-3-8-21(20)25/h2-8,12,14,17,22-23H,9-11,13,15H2,1H3/b18-14-
• InChIKey: FDZDPLAKOYDPCB-JXAWBTAJSA-N
• XLogP: 4.68
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate?

The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate (CID 23138740) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate.

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

The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccccn1.

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

The InChIKey is FDZDPLAKOYDPCB-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-16(28)30-22-11-13-27(15-18(22)14-19-6-4-5-12-26-19)23(24(29)17-9-10-17)20-7-2-3-8-21(20)25/h2-8,12,14,17,22-23H,9-11,13,15H2,1H3/b18-14-.

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 424.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 23138740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).