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

C25H23N3O5S — CID 54775124

IUPAC3-(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
SMILESCCOc1ccc2nc(NC(=O)CC(c3ccco3)N3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1
InChIInChI=1S/C25H23N3O5S/c1-2-32-15-7-8-16-19(11-15)34-25(26-16)27-20(29)12-17(18-4-3-9-33-18)28-23(30)21-13-5-6-14(10-13)22(21)24(28)31/h3-9,11,13-14,17,21-22H,2,10,12H2,1H3,(H,26,27,29)
InChIKeyJZDMJQGDJYXKKL-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.16
Rot. Bonds7

About 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

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 (PubChem CID 54775124) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID54775124
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name3-(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
SMILESCCOc1ccc2nc(NC(=O)CC(c3ccco3)N3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1
InChIInChI=1S/C25H23N3O5S/c1-2-32-15-7-8-16-19(11-15)34-25(26-16)27-20(29)12-17(18-4-3-9-33-18)28-23(30)21-13-5-6-14(10-13)22(21)24(28)31/h3-9,11,13-14,17,21-22H,2,10,12H2,1H3,(H,26,27,29)
InChIKeyJZDMJQGDJYXKKL-UHFFFAOYSA-N
XLogP4.16
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-quinoxalin-6-ylpropanamide
CID 54775083
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
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
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18556971
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
CID 54775011
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-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2nc(NC(=O)CC(c3ccco3)N3C(=O)C4C5C=CC(C5)C4C3=O)sc2c1.
What is the InChIKey of 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?
The InChIKey is JZDMJQGDJYXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-2-32-15-7-8-16-19(11-15)34-25(26-16)27-20(29)12-17(18-4-3-9-33-18)28-23(30)21-13-5-6-14(10-13)22(21)24(28)31/h3-9,11,13-14,17,21-22H,2,10,12H2,1H3,(H,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 477.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54775124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).