2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide

C20H19N3O5S — CID 55635506

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide
SMILESCOCCOc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cn1
InChIInChI=1S/C20H19N3O5S/c1-27-10-11-28-19-9-8-15(12-21-19)22-18(24)13-23-16-6-2-4-14-5-3-7-17(20(14)16)29(23,25)26/h2-9,12H,10-11,13H2,1H3,(H,22,24)
InChIKeyUMRWREFYGAWGAU-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.41
Rot. Bonds7

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide (PubChem CID 55635506) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide
PubChem CID55635506
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide
SMILESCOCCOc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cn1
InChIInChI=1S/C20H19N3O5S/c1-27-10-11-28-19-9-8-15(12-21-19)22-18(24)13-23-16-6-2-4-14-5-3-7-17(20(14)16)29(23,25)26/h2-9,12H,10-11,13H2,1H3,(H,22,24)
InChIKeyUMRWREFYGAWGAU-UHFFFAOYSA-N
XLogP2.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
N-(4-anilinophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 46554378
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1154525
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26210191
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26953299
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
N-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(methylamino)acetamide
CID 43704151
5-chloro-N-[6-(2-methoxyethoxy)-3-pyridinyl]pentanamide
CID 43697910
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-ethylsulfonylphenyl)acetamide
CID 55613258
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
CID 146148205
2-[2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569275

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide (CID 55635506) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide is COCCOc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cn1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide?
The InChIKey is UMRWREFYGAWGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-10-11-28-19-9-8-15(12-21-19)22-18(24)13-23-16-6-2-4-14-5-3-7-17(20(14)16)29(23,25)26/h2-9,12H,10-11,13H2,1H3,(H,22,24).
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide has a molecular weight of 413.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 55635506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).