2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

C21H21N3O4S — CID 19133842

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)N3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1
InChIInChI=1S/C21H21N3O4S/c1-3-28-13-6-7-14-15(9-13)29-21(22-14)23-18(25)10(2)24-19(26)16-11-4-5-12(8-11)17(16)20(24)27/h4-7,9-12,16-17H,3,8H2,1-2H3,(H,22,23,25)
InChIKeyFSAVDDNEMWKLLZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.83
Rot. Bonds5

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19133842) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID19133842
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)N3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1
InChIInChI=1S/C21H21N3O4S/c1-3-28-13-6-7-14-15(9-13)29-21(22-14)23-18(25)10(2)24-19(26)16-11-4-5-12(8-11)17(16)20(24)27/h4-7,9-12,16-17H,3,8H2,1-2H3,(H,22,23,25)
InChIKeyFSAVDDNEMWKLLZ-UHFFFAOYSA-N
XLogP2.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
CID 124772654
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 54775124
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
1-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
CID 98456593
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4090994
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (CID 19133842) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is CCOc1ccc2nc(NC(=O)C(C)N3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is FSAVDDNEMWKLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-13-6-7-14-15(9-13)29-21(22-14)23-18(25)10(2)24-19(26)16-11-4-5-12(8-11)17(16)20(24)27/h4-7,9-12,16-17H,3,8H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 411.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19133842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).