1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C22H28N4O5S — CID 90039702

IUPAC1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCCC2COc2cccc3c2C(N)=NS(O)(O)N3)cc1
InChIInChI=1S/C22H28N4O5S/c1-30-17-10-8-15(9-11-17)13-20(27)26-12-3-2-5-16(26)14-31-19-7-4-6-18-21(19)22(23)25-32(28,29)24-18/h4,6-11,16,24,28-29H,2-3,5,12-14H2,1H3,(H2,23,25)
InChIKeyRRMOYHYLGJISAF-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.41
Rot. Bonds6

About 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 90039702) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID90039702
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCCC2COc2cccc3c2C(N)=NS(O)(O)N3)cc1
InChIInChI=1S/C22H28N4O5S/c1-30-17-10-8-15(9-11-17)13-20(27)26-12-3-2-5-16(26)14-31-19-7-4-6-18-21(19)22(23)25-32(28,29)24-18/h4,6-11,16,24,28-29H,2-3,5,12-14H2,1H3,(H2,23,25)
InChIKeyRRMOYHYLGJISAF-UHFFFAOYSA-N
XLogP3.41
TPSA129.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 90040491
5-[[(2R)-1-cyclohexylpiperidin-2-yl]methoxy]-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-4-amine
CID 90040065
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 73213803
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 159119662
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-fluoro-2,3-dihydropyridin-4-yl)methanone
CID 163513924
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 86714309
1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
CID 129288165

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 90039702) is 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCCC2COc2cccc3c2C(N)=NS(O)(O)N3)cc1.
What is the InChIKey of 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is RRMOYHYLGJISAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-30-17-10-8-15(9-11-17)13-20(27)26-12-3-2-5-16(26)14-31-19-7-4-6-18-21(19)22(23)25-32(28,29)24-18/h4,6-11,16,24,28-29H,2-3,5,12-14H2,1H3,(H2,23,25).
What are the key properties of 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 460.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 90039702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).