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

C21H28ClN5O3S — CID 171667102

IUPAC1-[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
SMILESCCn1cc(CCC(=O)N2CCCC(C3=NS(=O)(=O)c4ccccc4N3)C2)c(C)n1.Cl
InChIInChI=1S/C21H27N5O3S.ClH/c1-3-26-14-16(15(2)23-26)10-11-20(27)25-12-6-7-17(13-25)21-22-18-8-4-5-9-19(18)30(28,29)24-21;/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,22,24);1H
InChIKeyDYZOLKIRHQITAL-UHFFFAOYSA-N
MW466.01 g/mol
LogP3.02
Rot. Bonds5

About 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

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 (PubChem CID 171667102) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID171667102
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name1-[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
SMILESCCn1cc(CCC(=O)N2CCCC(C3=NS(=O)(=O)c4ccccc4N3)C2)c(C)n1.Cl
InChIInChI=1S/C21H27N5O3S.ClH/c1-3-26-14-16(15(2)23-26)10-11-20(27)25-12-6-7-17(13-25)21-22-18-8-4-5-9-19(18)30(28,29)24-21;/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,22,24);1H
InChIKeyDYZOLKIRHQITAL-UHFFFAOYSA-N
XLogP3.02
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 110225272
3-(1-ethyl-3-methylpyrazol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 35762496
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
tert-butyl 4-[3-(1-ethyl-3-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 95752583
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18579931
3-(1-ethyl-3-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956640
3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274881
ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
CID 22425605
1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one
CID 92589580
3-(1H-indol-3-yl)-1-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 110115033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(CCC(=O)N2CCCC(C3=NS(=O)(=O)c4ccccc4N3)C2)c(C)n1.Cl.
What is the InChIKey of 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?
The InChIKey is DYZOLKIRHQITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S.ClH/c1-3-26-14-16(15(2)23-26)10-11-20(27)25-12-6-7-17(13-25)21-22-18-8-4-5-9-19(18)30(28,29)24-21;/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,22,24);1H.
What are the key properties of 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?
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 has a molecular weight of 466.01 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-(1-ethyl-3-methylpyrazol-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 171667102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).