N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide

C20H22ClN3O4S — CID 100730430

IUPACN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
SMILESCO[C@@H](CNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClN3O4S/c1-28-15(16-8-9-17(21)29-16)12-22-19(26)20(27)23-13-5-4-6-14(11-13)24-10-3-2-7-18(24)25/h4-6,8-9,11,15H,2-3,7,10,12H2,1H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyHTGJNNJFZZHIBC-HNNXBMFYSA-N
MW435.93 g/mol
LogP3.36
Rot. Bonds6

About N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide

N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide (PubChem CID 100730430) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
PubChem CID100730430
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
SMILESCO[C@@H](CNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClN3O4S/c1-28-15(16-8-9-17(21)29-16)12-22-19(26)20(27)23-13-5-4-6-14(11-13)24-10-3-2-7-18(24)25/h4-6,8-9,11,15H,2-3,7,10,12H2,1H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyHTGJNNJFZZHIBC-HNNXBMFYSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 97417586
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 121180370
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 100730454
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
N-[(4-methylphenyl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584462
N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 90584498
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 95368106
N'-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 44901688
N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 121054638
N-[2-(dimethylamino)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584414
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90583757

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The IUPAC name of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide (CID 100730430) is N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide is CO[C@@H](CNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The InChIKey is HTGJNNJFZZHIBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-28-15(16-8-9-17(21)29-16)12-22-19(26)20(27)23-13-5-4-6-14(11-13)24-10-3-2-7-18(24)25/h4-6,8-9,11,15H,2-3,7,10,12H2,1H3,(H,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide has a molecular weight of 435.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 100730430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).