2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone

C18H22N6O3S — CID 110225274

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC(C3=NS(=O)(=O)c4ccccc4N3)C2)n1
InChIInChI=1S/C18H22N6O3S/c1-12-19-13(2)24(21-12)11-17(25)23-9-5-6-14(10-23)18-20-15-7-3-4-8-16(15)28(26,27)22-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,22)
InChIKeyFLGXAACAHFFZMW-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.35
Rot. Bonds3

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone (PubChem CID 110225274) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone
PubChem CID110225274
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC(C3=NS(=O)(=O)c4ccccc4N3)C2)n1
InChIInChI=1S/C18H22N6O3S/c1-12-19-13(2)24(21-12)11-17(25)23-9-5-6-14(10-23)18-20-15-7-3-4-8-16(15)28(26,27)22-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,22)
InChIKeyFLGXAACAHFFZMW-UHFFFAOYSA-N
XLogP1.35
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)propan-1-one;hydrochloride
CID 171667102
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 110225272
1-[(3R)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 92563745
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
1-[3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 110252715
(2R)-1-benzyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperazine-2-carboxamide
CID 125008674
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 95814426
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone
CID 45169691
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18579931
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744688
2-(dimethylamino)-7-[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 110218815
3-[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 45218930

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone (CID 110225274) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCCC(C3=NS(=O)(=O)c4ccccc4N3)C2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is FLGXAACAHFFZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-19-13(2)24(21-12)11-17(25)23-9-5-6-14(10-23)18-20-15-7-3-4-8-16(15)28(26,27)22-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,22).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 402.48 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).