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

C17H20N4O4S2 — CID 36664417

IUPACN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
SMILESO=C(CNS(=O)(=O)c1cccs1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H20N4O4S2/c22-15(11-20-27(24,25)17-2-1-9-26-17)19-10-13-3-5-14(6-4-13)21-8-7-18-16(23)12-21/h1-6,9,20H,7-8,10-12H2,(H,18,23)(H,19,22)
InChIKeyHFALQHGFWWPRBI-UHFFFAOYSA-N
MW408.51 g/mol
LogP0.28
Rot. Bonds7

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

N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide (PubChem CID 36664417) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
PubChem CID36664417
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
SMILESO=C(CNS(=O)(=O)c1cccs1)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H20N4O4S2/c22-15(11-20-27(24,25)17-2-1-9-26-17)19-10-13-3-5-14(6-4-13)21-8-7-18-16(23)12-21/h1-6,9,20H,7-8,10-12H2,(H,18,23)(H,19,22)
InChIKeyHFALQHGFWWPRBI-UHFFFAOYSA-N
XLogP0.28
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 51122550
N-(pyridin-4-ylmethyl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 112993206
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39474252
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 60556582
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55664078
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
N-(furan-2-ylmethyl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 38254401
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide?
The IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide (CID 36664417) is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide.
What is the SMILES notation for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide?
The canonical SMILES for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide is O=C(CNS(=O)(=O)c1cccs1)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide?
The InChIKey is HFALQHGFWWPRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c22-15(11-20-27(24,25)17-2-1-9-26-17)19-10-13-3-5-14(6-4-13)21-8-7-18-16(23)12-21/h1-6,9,20H,7-8,10-12H2,(H,18,23)(H,19,22).
What are the key properties of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide?
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide has a molecular weight of 408.51 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide is sourced from PubChem (CID 36664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).