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

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 23138784) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound Name	S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate
PubChem CID	23138784
Molecular Formula	C22H24FN3O2S
Molecular Weight	413.52 g/mol
Exact Mass	413.16
IUPAC Name	S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate
SMILES	CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ncc[nH]1
InChI	InChI=1S/C22H24FN3O2S/c1-14(27)29-19-8-11-26(13-16(19)12-20-24-9-10-25-20)21(22(28)15-6-7-15)17-4-2-3-5-18(17)23/h2-5,9-10,12,15,19,21H,6-8,11,13H2,1H3,(H,24,25)/b16-12-
InChIKey	XVIKEWATUHHWFD-VBKFSLOCSA-N
XLogP	4.01
TPSA	66.06 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate?

The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate (CID 23138784) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate.

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

The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ncc[nH]1.

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

The InChIKey is XVIKEWATUHHWFD-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-14(27)29-19-8-11-26(13-16(19)12-20-24-9-10-25-20)21(22(28)15-6-7-15)17-4-2-3-5-18(17)23/h2-5,9-10,12,15,19,21H,6-8,11,13H2,1H3,(H,24,25)/b16-12-.

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 413.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 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-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 23138784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).