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

C24H25FN2O2S — CID 23139127

IUPACS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1cccnc1
InChIInChI=1S/C24H25FN2O2S/c1-16(28)30-22-10-12-27(15-19(22)13-17-5-4-11-26-14-17)23(24(29)18-8-9-18)20-6-2-3-7-21(20)25/h2-7,11,13-14,18,22-23H,8-10,12,15H2,1H3/b19-13-
InChIKeyZMVLWALJNFEEOD-UYRXBGFRSA-N
MW424.54 g/mol
LogP4.68
Rot. Bonds6

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 23139127) 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-3-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate
PubChem CID23139127
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1cccnc1
InChIInChI=1S/C24H25FN2O2S/c1-16(28)30-22-10-12-27(15-19(22)13-17-5-4-11-26-14-17)23(24(29)18-8-9-18)20-6-2-3-7-21(20)25/h2-7,11,13-14,18,22-23H,8-10,12,15H2,1H3/b19-13-
InChIKeyZMVLWALJNFEEOD-UYRXBGFRSA-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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Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate (CID 23139127) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1cccnc1.
What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is ZMVLWALJNFEEOD-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-16(28)30-22-10-12-27(15-19(22)13-17-5-4-11-26-14-17)23(24(29)18-8-9-18)20-6-2-3-7-21(20)25/h2-7,11,13-14,18,22-23H,8-10,12,15H2,1H3/b19-13-.
What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate?
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-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-3-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 23139127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).