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

C19H17N3O3S — CID 51333313

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C19H17N3O3S/c1-21(19-20-12-4-2-3-5-13(12)26-19)14(23)9-22-17(24)15-10-6-7-11(8-10)16(15)18(22)25/h2-7,10-11,15-16H,8-9H2,1H3
InChIKeyFYPHKATVCALLMN-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.07
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide (PubChem CID 51333313) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
PubChem CID51333313
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C19H17N3O3S/c1-21(19-20-12-4-2-3-5-13(12)26-19)14(23)9-22-17(24)15-10-6-7-11(8-10)16(15)18(22)25/h2-7,10-11,15-16H,8-9H2,1H3
InChIKeyFYPHKATVCALLMN-UHFFFAOYSA-N
XLogP2.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 34252201
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide
CID 95899814
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 2491302
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 98457686
N-(1,3-benzothiazol-2-yl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34253736
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-naphthalen-1-ylacetamide
CID 55614658
N-(1,3-benzothiazol-2-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 55580126
N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 100602527
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
CID 111496378
N-(1,3-benzothiazol-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 47141340
N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide (CID 51333313) is N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide?
The InChIKey is FYPHKATVCALLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-21(19-20-12-4-2-3-5-13(12)26-19)14(23)9-22-17(24)15-10-6-7-11(8-10)16(15)18(22)25/h2-7,10-11,15-16H,8-9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide has a molecular weight of 367.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide is sourced from PubChem (CID 51333313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).