N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide

C22H27N3O4S — CID 39474252

IUPACN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
SMILESO=C1CN(c2ccc(CNC(=O)CS(=O)(=O)CCCc3ccccc3)cc2)CCN1
InChIInChI=1S/C22H27N3O4S/c26-21-16-25(13-12-23-21)20-10-8-19(9-11-20)15-24-22(27)17-30(28,29)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,23,26)(H,24,27)
InChIKeyPLEMKZPSIKNKKB-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.29
Rot. Bonds9

About N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide

N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide (PubChem CID 39474252) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
PubChem CID39474252
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
SMILESO=C1CN(c2ccc(CNC(=O)CS(=O)(=O)CCCc3ccccc3)cc2)CCN1
InChIInChI=1S/C22H27N3O4S/c26-21-16-25(13-12-23-21)20-10-8-19(9-11-20)15-24-22(27)17-30(28,29)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,23,26)(H,24,27)
InChIKeyPLEMKZPSIKNKKB-UHFFFAOYSA-N
XLogP1.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 36664417
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55679141
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39293355

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide?
The IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide (CID 39474252) is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide.
What is the SMILES notation for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide?
The canonical SMILES for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide is O=C1CN(c2ccc(CNC(=O)CS(=O)(=O)CCCc3ccccc3)cc2)CCN1.
What is the InChIKey of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide?
The InChIKey is PLEMKZPSIKNKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c26-21-16-25(13-12-23-21)20-10-8-19(9-11-20)15-24-22(27)17-30(28,29)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,23,26)(H,24,27).
What are the key properties of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide?
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide has a molecular weight of 429.54 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide is sourced from PubChem (CID 39474252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).