[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone

C14H14F3N3O4S — CID 166310751

IUPAC[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone
SMILESO=C(C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1C[C@@H]2COC[C@@H]21
InChIInChI=1S/C14H14F3N3O4S/c15-14(16,17)8-1-2-11-9(3-8)18-12(19-25(11,22)23)13(21)20-4-7-5-24-6-10(7)20/h1-3,7,10,12,18-19H,4-6H2/t7-,10+,12?/m1/s1
InChIKeyVOBBTGSCEBYSKS-IOOIKYQPSA-N
MW377.34 g/mol
LogP0.59
Rot. Bonds1

About [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone

[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone (PubChem CID 166310751) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone.

Molecular Properties

Compound Name[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone
PubChem CID166310751
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone
SMILESO=C(C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1C[C@@H]2COC[C@@H]21
InChIInChI=1S/C14H14F3N3O4S/c15-14(16,17)8-1-2-11-9(3-8)18-12(19-25(11,22)23)13(21)20-4-7-5-24-6-10(7)20/h1-3,7,10,12,18-19H,4-6H2/t7-,10+,12?/m1/s1
InChIKeyVOBBTGSCEBYSKS-IOOIKYQPSA-N
XLogP0.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074154
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074153
1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95074150
[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 41015625
(3R)-N-(4-chlorophenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074107
azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876245
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852
N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086459
(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584712
(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074134
(3R)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074133
4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46355323

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
The IUPAC name of [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone (CID 166310751) is [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone.
What is the SMILES notation for [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
The canonical SMILES for [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone is O=C(C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1C[C@@H]2COC[C@@H]21.
What is the InChIKey of [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
The InChIKey is VOBBTGSCEBYSKS-IOOIKYQPSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c15-14(16,17)8-1-2-11-9(3-8)18-12(19-25(11,22)23)13(21)20-4-7-5-24-6-10(7)20/h1-3,7,10,12,18-19H,4-6H2/t7-,10+,12?/m1/s1.
What are the key properties of [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone has a molecular weight of 377.34 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone is sourced from PubChem (CID 166310751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).