N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide

C25H26FN3OS — CID 3769284

IUPACN-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1
InChIInChI=1S/C25H26FN3OS/c1-19-7-10-22(11-8-19)31-18-25(30)27-20-9-12-24(23(26)17-20)29-15-13-28(14-16-29)21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyYJZHQIMBLUPUCS-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.19
Rot. Bonds6

About N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide

N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 3769284) has the molecular formula C25H26FN3OS and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID3769284
Molecular FormulaC25H26FN3OS
Molecular Weight435.57 g/mol
Exact Mass435.18
IUPAC NameN-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1
InChIInChI=1S/C25H26FN3OS/c1-19-7-10-22(11-8-19)31-18-25(30)27-20-9-12-24(23(26)17-20)29-15-13-28(14-16-29)21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyYJZHQIMBLUPUCS-UHFFFAOYSA-N
XLogP5.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Monatepil
CID 60810
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methylphenyl)acetamide
CID 2574382
1-Phenyl-4-[phenyl(phenylsulfanyl)acetyl]piperazine
CID 2886289
N-{4-[4-(2-Fluoro-benzyl)-piperazin-1-yl]-phenyl}-acetamide
CID 655751
2-(Benzylsulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 807803
2-[(4-methylphenyl)sulfanyl]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 847697
N-[4-(acetylamino)phenyl]-2-[(4-methylphenyl)thio]acetamide
CID 893690
2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2616433
N-{4-[acetyl(methyl)amino]phenyl}-2-phenyl-2-(phenylthio)acetamide
CID 2904945
1-[4-(2-Fluorophenyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 2914277
N~1~-[2-(cyclohexylthio)ethyl]-N~2~-(2-fluorophenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 2929553
2-[(3-Fluorophenyl)methylthio]-1-(4-phenyl-1-piperazinyl)ethanone
CID 3235741

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide (CID 3769284) is N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is YJZHQIMBLUPUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3OS/c1-19-7-10-22(11-8-19)31-18-25(30)27-20-9-12-24(23(26)17-20)29-15-13-28(14-16-29)21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,27,30).
What are the key properties of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 435.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 3769284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).