2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide

C31H33N5OS — CID 87507494

IUPAC2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCc1ccc(N2CCN(CC(=O)NCc3cc(-c4ccc(C=S)cc4)n(-c4ccccc4)n3)CC2)c(C)c1
InChIInChI=1S/C31H33N5OS/c1-23-8-13-29(24(2)18-23)35-16-14-34(15-17-35)21-31(37)32-20-27-19-30(26-11-9-25(22-38)10-12-26)36(33-27)28-6-4-3-5-7-28/h3-13,18-19,22H,14-17,20-21H2,1-2H3,(H,32,37)
InChIKeyFIXKWMBNRKICFC-UHFFFAOYSA-N
MW523.71 g/mol
LogP4.94
Rot. Bonds8

About 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide

2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide (PubChem CID 87507494) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide
PubChem CID87507494
Molecular FormulaC31H33N5OS
Molecular Weight523.71 g/mol
Exact Mass523.24
IUPAC Name2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCc1ccc(N2CCN(CC(=O)NCc3cc(-c4ccc(C=S)cc4)n(-c4ccccc4)n3)CC2)c(C)c1
InChIInChI=1S/C31H33N5OS/c1-23-8-13-29(24(2)18-23)35-16-14-34(15-17-35)21-31(37)32-20-27-19-30(26-11-9-25(22-38)10-12-26)36(33-27)28-6-4-3-5-7-28/h3-13,18-19,22H,14-17,20-21H2,1-2H3,(H,32,37)
InChIKeyFIXKWMBNRKICFC-UHFFFAOYSA-N
XLogP4.94
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278851
1-(2,4-dimethylphenyl)-4-[3-(1,5-diphenylpyrazol-3-yl)propyl]piperazine
CID 25065047
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-1-phenylpyrazol-3-yl]methylamino]ethanone
CID 45279622
2-(4-phenylpiperazin-1-yl)-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278849
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
CID 45279532
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 18196341
N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278519
1-(2,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine
CID 68559968
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 46056291
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 91831816
1-(2,3-dimethylphenyl)-4-[3-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]propyl]piperazine
CID 25064429
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide (CID 87507494) is 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide is Cc1ccc(N2CCN(CC(=O)NCc3cc(-c4ccc(C=S)cc4)n(-c4ccccc4)n3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The InChIKey is FIXKWMBNRKICFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-23-8-13-29(24(2)18-23)35-16-14-34(15-17-35)21-31(37)32-20-27-19-30(26-11-9-25(22-38)10-12-26)36(33-27)28-6-4-3-5-7-28/h3-13,18-19,22H,14-17,20-21H2,1-2H3,(H,32,37).
What are the key properties of 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide has a molecular weight of 523.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide is sourced from PubChem (CID 87507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).