N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

C20H22ClN3O4S — CID 121180370

IUPACN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESCOC(CNC(=O)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClN3O4S/c1-12-5-6-13(10-14(12)24-9-3-4-18(24)25)23-20(27)19(26)22-11-15(28-2)16-7-8-17(21)29-16/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyTVWUSEBLOIKVCU-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.28
Rot. Bonds6

About N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (PubChem CID 121180370) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
PubChem CID121180370
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESCOC(CNC(=O)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClN3O4S/c1-12-5-6-13(10-14(12)24-9-3-4-18(24)25)23-20(27)19(26)22-11-15(28-2)16-7-8-17(21)29-16/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyTVWUSEBLOIKVCU-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 100730430
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-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 97417586
N-[(2-chlorophenyl)methyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584450
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90534935
N-[(4-methoxyphenyl)methyl]-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680010
N-(3,4-dimethylphenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680052
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90535296
N-[2-(furan-2-yl)-2-pyrazol-1-ylethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 122266273
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679517
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-propyloxamide
CID 30679260
N'-(5-chloro-2-methoxyphenyl)-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 44901794

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (CID 121180370) is N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is COC(CNC(=O)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The InChIKey is TVWUSEBLOIKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-12-5-6-13(10-14(12)24-9-3-4-18(24)25)23-20(27)19(26)22-11-15(28-2)16-7-8-17(21)29-16/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide has a molecular weight of 435.93 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 121180370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).