1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one

C21H24N4O3S — CID 110225272

IUPAC1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
SMILESO=C(CCCc1ccncc1)N1CCCC(C2=NS(=O)(=O)c3ccccc3N2)C1
InChIInChI=1S/C21H24N4O3S/c26-20(9-3-5-16-10-12-22-13-11-16)25-14-4-6-17(15-25)21-23-18-7-1-2-8-19(18)29(27,28)24-21/h1-2,7-8,10-13,17H,3-6,9,14-15H2,(H,23,24)
InChIKeyUWLZCUYOMSKZDF-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.86
Rot. Bonds5

About 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one

1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one (PubChem CID 110225272) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
PubChem CID110225272
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
SMILESO=C(CCCc1ccncc1)N1CCCC(C2=NS(=O)(=O)c3ccccc3N2)C1
InChIInChI=1S/C21H24N4O3S/c26-20(9-3-5-16-10-12-22-13-11-16)25-14-4-6-17(15-25)21-23-18-7-1-2-8-19(18)29(27,28)24-21/h1-2,7-8,10-13,17H,3-6,9,14-15H2,(H,23,24)
InChIKeyUWLZCUYOMSKZDF-UHFFFAOYSA-N
XLogP2.86
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

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
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
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
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
2-[1-(4-pyridin-4-ylbutanoyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881534
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96514407
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18579931
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-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773
1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96577310
1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 70721040

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one?
The IUPAC name of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one (CID 110225272) is 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one.
What is the SMILES notation for 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one?
The canonical SMILES for 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one is O=C(CCCc1ccncc1)N1CCCC(C2=NS(=O)(=O)c3ccccc3N2)C1.
What is the InChIKey of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one?
The InChIKey is UWLZCUYOMSKZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(9-3-5-16-10-12-22-13-11-16)25-14-4-6-17(15-25)21-23-18-7-1-2-8-19(18)29(27,28)24-21/h1-2,7-8,10-13,17H,3-6,9,14-15H2,(H,23,24).
What are the key properties of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one?
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one has a molecular weight of 412.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 110225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).