[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C24H22FN3O3S — CID 55400423

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C24H22FN3O3S/c25-20-10-4-5-11-21(20)27-13-15-28(16-14-27)22(29)17-31-24(30)19-9-6-12-26-23(19)32-18-7-2-1-3-8-18/h1-12H,13-17H2
InChIKeyTVKDZHYTJXCKLL-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.88
Rot. Bonds6

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 55400423) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID55400423
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C24H22FN3O3S/c25-20-10-4-5-11-21(20)27-13-15-28(16-14-27)22(29)17-31-24(30)19-9-6-12-26-23(19)32-18-7-2-1-3-8-18/h1-12H,13-17H2
InChIKeyTVKDZHYTJXCKLL-UHFFFAOYSA-N
XLogP3.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 55400423) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cccnc1Sc1ccccc1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is TVKDZHYTJXCKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c25-20-10-4-5-11-21(20)27-13-15-28(16-14-27)22(29)17-31-24(30)19-9-6-12-26-23(19)32-18-7-2-1-3-8-18/h1-12H,13-17H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 55400423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).