[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C26H31FN2O4S — CID 55423922

IUPAC[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(OC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H31FN2O4S/c1-18(25(31)29-14-12-21(13-15-29)16-20-6-4-3-5-7-20)33-26(32)19(2)34-17-24(30)28-23-10-8-22(27)9-11-23/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,30)
InChIKeyKSHQGEORQLCTAN-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.30
Rot. Bonds9

About [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 55423922) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID55423922
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(OC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H31FN2O4S/c1-18(25(31)29-14-12-21(13-15-29)16-20-6-4-3-5-7-20)33-26(32)19(2)34-17-24(30)28-23-10-8-22(27)9-11-23/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,30)
InChIKeyKSHQGEORQLCTAN-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride
CID 119546108
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 56580966
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892863
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 51638086
N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55683326
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119478124
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55356243

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 55423922) is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(OC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is KSHQGEORQLCTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4S/c1-18(25(31)29-14-12-21(13-15-29)16-20-6-4-3-5-7-20)33-26(32)19(2)34-17-24(30)28-23-10-8-22(27)9-11-23/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,30).
What are the key properties of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 486.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 55423922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).