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

C24H25FN2O2S — CID 23138864

IUPACS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccncc1
InChIInChI=1S/C24H25FN2O2S/c1-16(28)30-22-10-13-27(15-19(22)14-17-8-11-26-12-9-17)23(24(29)18-6-7-18)20-4-2-3-5-21(20)25/h2-5,8-9,11-12,14,18,22-23H,6-7,10,13,15H2,1H3/b19-14-
InChIKeyYTMCFGZBAISSEQ-RGEXLXHISA-N
MW424.54 g/mol
LogP4.68
Rot. Bonds6

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 23138864) 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-4-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate
PubChem CID23138864
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccncc1
InChIInChI=1S/C24H25FN2O2S/c1-16(28)30-22-10-13-27(15-19(22)14-17-8-11-26-12-9-17)23(24(29)18-6-7-18)20-4-2-3-5-21(20)25/h2-5,8-9,11-12,14,18,22-23H,6-7,10,13,15H2,1H3/b19-14-
InChIKeyYTMCFGZBAISSEQ-RGEXLXHISA-N
XLogP4.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{2-[(4-Fluorophenyl)thio]ethyl}-1-(2-oxo-2-phenylethyl)pyridinium
CID 1679104
4-{2-[(4-Fluorophenyl)thio]ethyl}-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2827177
2-[(4-Fluorophenyl)methylsulfanyl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585659
N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)-2-thiomorpholin-4-ylacetamide
CID 53563607
N-(cyclopropylmethyl)-2-(4-fluorophenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 24732524
2-(4-Fluorophenyl)-1-(4-((pyridin-2-ylthio)methyl)piperidin-1-yl)ethanone
CID 71800684
N-[2-(4-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 126462872
N-[2-(2-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 126463513
N-[2-(4-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 126464837
(4-Fluorophenyl)-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 14280815
(1-Methyl-4-piperidinyl)[3-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]methanone
CID 14716815
S-[2-(4-fluorophenyl)-2-oxo-1-pyridin-4-ylethyl] 4-methylbenzenecarbothioate
CID 21704196

Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate (CID 23138864) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccncc1.
What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is YTMCFGZBAISSEQ-RGEXLXHISA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-16(28)30-22-10-13-27(15-19(22)14-17-8-11-26-12-9-17)23(24(29)18-6-7-18)20-4-2-3-5-21(20)25/h2-5,8-9,11-12,14,18,22-23H,6-7,10,13,15H2,1H3/b19-14-.
What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-ylmethylidene)piperidin-4-yl] ethanethioate?
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-4-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-4-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 23138864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).