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

C19H17N3O4S — CID 4090994

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1
InChIInChI=1S/C19H17N3O4S/c1-26-11-4-5-12-13(7-11)27-19(20-12)21-14(23)8-22-17(24)15-9-2-3-10(6-9)16(15)18(22)25/h2-5,7,9-10,15-16H,6,8H2,1H3,(H,20,21,23)
InChIKeyQDIDHFNLHFSYGO-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.05
Rot. Bonds4

About 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

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 (PubChem CID 4090994) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID4090994
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1
InChIInChI=1S/C19H17N3O4S/c1-26-11-4-5-12-13(7-11)27-19(20-12)21-14(23)8-22-17(24)15-9-2-3-10(6-9)16(15)18(22)25/h2-5,7,9-10,15-16H,6,8H2,1H3,(H,20,21,23)
InChIKeyQDIDHFNLHFSYGO-UHFFFAOYSA-N
XLogP2.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.05
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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 4545064
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 98521137
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 20931281
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
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
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
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 20975234
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391

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-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nc(NC(=O)CN3C(=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-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QDIDHFNLHFSYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-11-4-5-12-13(7-11)27-19(20-12)21-14(23)8-22-17(24)15-9-2-3-10(6-9)16(15)18(22)25/h2-5,7,9-10,15-16H,6,8H2,1H3,(H,20,21,23).
What are the key properties of 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?
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 has a molecular weight of 383.43 g/mol, XLogP of 2.05, 4 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-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4090994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).