[(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

C19H22FN5O4S — CID 163513924

IUPAC[(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
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(=O)C3=CC=NCC3F)c21
InChIInChI=1S/C19H22FN5O4S/c20-14-10-22-8-7-13(14)19(26)25-9-2-1-4-12(25)11-29-16-6-3-5-15-17(16)18(21)24-30(27,28)23-15/h3,5-8,12,14,23H,1-2,4,9-11H2,(H2,21,24)/t12-,14?/m1/s1
InChIKeyDFBMKBZVKNZPKL-PUODRLBUSA-N
MW435.48 g/mol
LogP1.17
Rot. Bonds4

About [(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

[(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 (PubChem CID 163513924) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163513924
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Name[(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
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(=O)C3=CC=NCC3F)c21
InChIInChI=1S/C19H22FN5O4S/c20-14-10-22-8-7-13(14)19(26)25-9-2-1-4-12(25)11-29-16-6-3-5-15-17(16)18(21)24-30(27,28)23-15/h3,5-8,12,14,23H,1-2,4,9-11H2,(H2,21,24)/t12-,14?/m1/s1
InChIKeyDFBMKBZVKNZPKL-PUODRLBUSA-N
XLogP1.17
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
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
[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 90040491
[(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
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 123928165
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol
CID 130368536

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(=O)C3=CC=NCC3F)c21.
What is the InChIKey of [(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?
The InChIKey is DFBMKBZVKNZPKL-PUODRLBUSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c20-14-10-22-8-7-13(14)19(26)25-9-2-1-4-12(25)11-29-16-6-3-5-15-17(16)18(21)24-30(27,28)23-15/h3,5-8,12,14,23H,1-2,4,9-11H2,(H2,21,24)/t12-,14?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 435.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163513924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).