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

C21H22ClN3O4S — CID 100730454

IUPACN-[(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
SMILESCO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccc(Cl)s1
InChIInChI=1S/C21H22ClN3O4S/c1-29-15(16-5-6-17(22)30-16)11-23-20(27)21(28)24-14-9-12-3-2-8-25-18(26)7-4-13(10-14)19(12)25/h5-6,9-10,15H,2-4,7-8,11H2,1H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyIZNWJBDGKZNTOI-HNNXBMFYSA-N
MW447.94 g/mol
LogP3.07
Rot. Bonds5

About 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

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 (PubChem CID 100730454) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID100730454
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[(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
SMILESCO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccc(Cl)s1
InChIInChI=1S/C21H22ClN3O4S/c1-29-15(16-5-6-17(22)30-16)11-23-20(27)21(28)24-14-9-12-3-2-8-25-18(26)7-4-13(10-14)19(12)25/h5-6,9-10,15H,2-4,7-8,11H2,1H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyIZNWJBDGKZNTOI-HNNXBMFYSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 100730430
N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 97417586
N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 90582070
N-[(3-methoxyphenyl)methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823292
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029
N-(3-chlorophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823302
N-(3-methoxyphenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823305
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
N'-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N-propyloxamide
CID 121180303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccc(Cl)s1.
What is the InChIKey of 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?
The InChIKey is IZNWJBDGKZNTOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-29-15(16-5-6-17(22)30-16)11-23-20(27)21(28)24-14-9-12-3-2-8-25-18(26)7-4-13(10-14)19(12)25/h5-6,9-10,15H,2-4,7-8,11H2,1H3,(H,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.94 g/mol, XLogP of 3.07, 5 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'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is sourced from PubChem (CID 100730454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).