4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide

C19H26FN3O3S — CID 9365673

IUPAC4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide
SMILESCC(=O)N1CCN(C(=O)CCC(=O)NCCSCc2ccccc2F)CC1
InChIInChI=1S/C19H26FN3O3S/c1-15(24)22-9-11-23(12-10-22)19(26)7-6-18(25)21-8-13-27-14-16-4-2-3-5-17(16)20/h2-5H,6-14H2,1H3,(H,21,25)
InChIKeyQVQLELFXTZEDTL-UHFFFAOYSA-N
MW395.50 g/mol
LogP1.65
Rot. Bonds8

About 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide

4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide (PubChem CID 9365673) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide
PubChem CID9365673
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide
SMILESCC(=O)N1CCN(C(=O)CCC(=O)NCCSCc2ccccc2F)CC1
InChIInChI=1S/C19H26FN3O3S/c1-15(24)22-9-11-23(12-10-22)19(26)7-6-18(25)21-8-13-27-14-16-4-2-3-5-17(16)20/h2-5H,6-14H2,1H3,(H,21,25)
InChIKeyQVQLELFXTZEDTL-UHFFFAOYSA-N
XLogP1.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3640249
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CID 5055551
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
5-Oxo-tetrahydro-thiophene-3-carboxylic acid cyclohexylcarbamoylmethyl-(4-fluoro-benzyl)-amide
CID 3219503
N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-(L-methionyl)piperidine-4-carboxamide
CID 16402081
N-{(2S)-1-[(2-fluorobenzyl)amino]-3-methyl-1-oxobutan-2-yl}-1-(L-methionyl)piperidine-4-carboxamide
CID 16402898
(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butylthiomethyl)piperazin-2-one
CID 54585464
1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-1-one
CID 156012797
S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate
CID 90024758
1-[2-(4-Methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 2947690
N-(4-fluorobenzyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3443634
3-[(2-fluorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 4571663

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide (CID 9365673) is 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide is CC(=O)N1CCN(C(=O)CCC(=O)NCCSCc2ccccc2F)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide?
The InChIKey is QVQLELFXTZEDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-15(24)22-9-11-23(12-10-22)19(26)7-6-18(25)21-8-13-27-14-16-4-2-3-5-17(16)20/h2-5H,6-14H2,1H3,(H,21,25).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide?
4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide has a molecular weight of 395.50 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide is sourced from PubChem (CID 9365673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).