N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C18H18N4O3S — CID 156609365

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCN(Cc1ccc2nsnc2c1)C(=O)C1C2C=CC3(CN(C)C(=O)C13)O2
InChIInChI=1S/C18H18N4O3S/c1-21(8-10-3-4-11-12(7-10)20-26-19-11)16(23)14-13-5-6-18(25-13)9-22(2)17(24)15(14)18/h3-7,13-15H,8-9H2,1-2H3
InChIKeyBGFBXMWHIFPLQX-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.06
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 156609365) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID156609365
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCN(Cc1ccc2nsnc2c1)C(=O)C1C2C=CC3(CN(C)C(=O)C13)O2
InChIInChI=1S/C18H18N4O3S/c1-21(8-10-3-4-11-12(7-10)20-26-19-11)16(23)14-13-5-6-18(25-13)9-22(2)17(24)15(14)18/h3-7,13-15H,8-9H2,1-2H3
InChIKeyBGFBXMWHIFPLQX-UHFFFAOYSA-N
XLogP1.06
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133124230
(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70748253
(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70785252
(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133121744
(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70707121
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
CID 97122400
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133134342
(1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133128086
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133110091
(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70704937
(1S,7R)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133115245
(1R,7S)-3-tert-butyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70734561

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 156609365) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(Cc1ccc2nsnc2c1)C(=O)C1C2C=CC3(CN(C)C(=O)C13)O2.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is BGFBXMWHIFPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-21(8-10-3-4-11-12(7-10)20-26-19-11)16(23)14-13-5-6-18(25-13)9-22(2)17(24)15(14)18/h3-7,13-15H,8-9H2,1-2H3.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 156609365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).