N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

C22H21N3O4S2 — CID 90583757

IUPACN-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESO=C(NCc1ccc(C(O)c2cccs2)s1)C(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H21N3O4S2/c26-19-7-2-10-25(19)15-5-1-4-14(12-15)24-22(29)21(28)23-13-16-8-9-18(31-16)20(27)17-6-3-11-30-17/h1,3-6,8-9,11-12,20,27H,2,7,10,13H2,(H,23,28)(H,24,29)
InChIKeyGAZTXDLVNCWNLD-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.27
Rot. Bonds6

About N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (PubChem CID 90583757) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
PubChem CID90583757
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESO=C(NCc1ccc(C(O)c2cccs2)s1)C(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H21N3O4S2/c26-19-7-2-10-25(19)15-5-1-4-14(12-15)24-22(29)21(28)23-13-16-8-9-18(31-16)20(27)17-6-3-11-30-17/h1,3-6,8-9,11-12,20,27H,2,7,10,13H2,(H,23,28)(H,24,29)
InChIKeyGAZTXDLVNCWNLD-UHFFFAOYSA-N
XLogP3.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 97106555
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90583751
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 71804691
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-[(5-thiophen-2-ylfuran-2-yl)methyl]oxamide
CID 121019150
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 97417586
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584418
N-[(4-methylphenyl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584462
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121134376
N-[2-(dimethylamino)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584414
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The IUPAC name of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (CID 90583757) is N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is O=C(NCc1ccc(C(O)c2cccs2)s1)C(=O)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The InChIKey is GAZTXDLVNCWNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-19-7-2-10-25(19)15-5-1-4-14(12-15)24-22(29)21(28)23-13-16-8-9-18(31-16)20(27)17-6-3-11-30-17/h1,3-6,8-9,11-12,20,27H,2,7,10,13H2,(H,23,28)(H,24,29).
What are the key properties of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide has a molecular weight of 455.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 90583757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).