3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one

C31H34FN5OS — CID 20711901

IUPAC3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one
SMILESCSCCC1CN(c2ccccc2)C(=O)C(Cc2ccccc2N)N1Cc1cncn1Cc1cccc(F)c1
InChIInChI=1S/C31H34FN5OS/c1-39-15-14-27-20-37(26-11-3-2-4-12-26)31(38)30(17-24-9-5-6-13-29(24)33)36(27)21-28-18-34-22-35(28)19-23-8-7-10-25(32)16-23/h2-13,16,18,22,27,30H,14-15,17,19-21,33H2,1H3
InChIKeyWIUJRXIWJKGPIC-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.23
Rot. Bonds10

About 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one

3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one (PubChem CID 20711901) has the molecular formula C31H34FN5OS and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one
PubChem CID20711901
Molecular FormulaC31H34FN5OS
Molecular Weight543.71 g/mol
Exact Mass543.25
IUPAC Name3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one
SMILESCSCCC1CN(c2ccccc2)C(=O)C(Cc2ccccc2N)N1Cc1cncn1Cc1cccc(F)c1
InChIInChI=1S/C31H34FN5OS/c1-39-15-14-27-20-37(26-11-3-2-4-12-26)31(38)30(17-24-9-5-6-13-29(24)33)36(27)21-28-18-34-22-35(28)19-23-8-7-10-25(32)16-23/h2-13,16,18,22,27,30H,14-15,17,19-21,33H2,1H3
InChIKeyWIUJRXIWJKGPIC-UHFFFAOYSA-N
XLogP5.23
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[2-[[2-(2,6-dimethylanilino)-2-keto-ethyl]thio]-5-(4-fluorophenyl)imidazol-1-yl]acetamide
CID 1166641
N-cyclohexyl-2-{2-[(2-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945484
N-cyclohexyl-2-{2-[(3-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945487
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[(2-fluorophenyl)methyl]-3-methylsulfanylpropanamide
CID 17759759
2-[2-[(2,6-Dimethyl-phenylcarbamoyl)-methylsulfanyl]-5-(4-fluoro-phenyl)-imidazol-1-yl]-N-p-tolyl-acetamide
CID 1166607
N-(4-Fluorophenyl)-2-{[1-(2-methylphenyl)-4-phenyl-1H-imidazol-2-YL]sulfanyl}acetamide
CID 4126514
2-[1-(2-fluorophenyl)-4-phenylimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4547762
N-cyclohexyl-2-{2-[(4-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945486
N-(2-Ethylphenyl)-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)acetamide
CID 16011807
Ac-Lys-Gly-Leu-Arg-hCit(Ph(2-Me))(Ph(2-Me))-Phe-Gly-Ala-Lys-Arg-His-Arg-Cys-NH2
CID 164625003
2-[6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
CID 170711012
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
CID 170711065

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one (CID 20711901) is 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one is CSCCC1CN(c2ccccc2)C(=O)C(Cc2ccccc2N)N1Cc1cncn1Cc1cccc(F)c1.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one?
The InChIKey is WIUJRXIWJKGPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5OS/c1-39-15-14-27-20-37(26-11-3-2-4-12-26)31(38)30(17-24-9-5-6-13-29(24)33)36(27)21-28-18-34-22-35(28)19-23-8-7-10-25(32)16-23/h2-13,16,18,22,27,30H,14-15,17,19-21,33H2,1H3.
What are the key properties of 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one?
3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one has a molecular weight of 543.71 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one is sourced from PubChem (CID 20711901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).