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

C22H24FN3O2S — CID 91391037

IUPACS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cn[nH]c1
InChIInChI=1S/C22H24FN3O2S/c1-14(27)29-20-8-9-26(13-17(20)10-15-11-24-25-12-15)21(22(28)16-6-7-16)18-4-2-3-5-19(18)23/h2-5,10-12,16,20-21H,6-9,13H2,1H3,(H,24,25)
InChIKeyCLCQYUOVFAGEIQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.01
Rot. Bonds6

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

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 91391037) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate
PubChem CID91391037
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cn[nH]c1
InChIInChI=1S/C22H24FN3O2S/c1-14(27)29-20-8-9-26(13-17(20)10-15-11-24-25-12-15)21(22(28)16-6-7-16)18-4-2-3-5-19(18)23/h2-5,10-12,16,20-21H,6-9,13H2,1H3,(H,24,25)
InChIKeyCLCQYUOVFAGEIQ-UHFFFAOYSA-N
XLogP4.01
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87567033
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87566965
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 23138740
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 91468659
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-imidazol-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 23138784
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 173108903
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(2-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;hydrochloride
CID 173108997
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
ethyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
CID 23138942
S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate
CID 87565287
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
CID 90975921

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate (CID 91391037) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cn[nH]c1.
What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is CLCQYUOVFAGEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-14(27)29-20-8-9-26(13-17(20)10-15-11-24-25-12-15)21(22(28)16-6-7-16)18-4-2-3-5-19(18)23/h2-5,10-12,16,20-21H,6-9,13H2,1H3,(H,24,25).
What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate?
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-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-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 91391037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).