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

C23H24FN3O2S — CID 91468659

IUPACS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnccn1
InChIInChI=1S/C23H24FN3O2S/c1-15(28)30-21-8-11-27(14-17(21)12-18-13-25-9-10-26-18)22(23(29)16-6-7-16)19-4-2-3-5-20(19)24/h2-5,9-10,12-13,16,21-22H,6-8,11,14H2,1H3
InChIKeyCOHGGFYLLMIJLY-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.07
Rot. Bonds6

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

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate (PubChem CID 91468659) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate
PubChem CID91468659
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnccn1
InChIInChI=1S/C23H24FN3O2S/c1-15(28)30-21-8-11-27(14-17(21)12-18-13-25-9-10-26-18)22(23(29)16-6-7-16)19-4-2-3-5-20(19)24/h2-5,9-10,12-13,16,21-22H,6-8,11,14H2,1H3
InChIKeyCOHGGFYLLMIJLY-UHFFFAOYSA-N
XLogP4.07
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate (CID 91468659) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnccn1.
What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is COHGGFYLLMIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-15(28)30-21-8-11-27(14-17(21)12-18-13-25-9-10-26-18)22(23(29)16-6-7-16)19-4-2-3-5-20(19)24/h2-5,9-10,12-13,16,21-22H,6-8,11,14H2,1H3.
What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate?
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 425.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyrazin-2-ylmethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 91468659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).