[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone

C20H23N5O4S — CID 73213660

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)N4)C2)ccn1
InChIInChI=1S/C20H23N5O4S/c1-13-10-15(7-8-22-13)20(26)25-9-3-4-14(11-25)12-29-17-6-2-5-16-18(17)19(21)24-30(27,28)23-16/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3,(H2,21,24)/t14-/m0/s1
InChIKeyATITWJMVZIKOAL-AWEZNQCLSA-N
MW429.50 g/mol
LogP1.70
Rot. Bonds4

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 73213660) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
PubChem CID73213660
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)N4)C2)ccn1
InChIInChI=1S/C20H23N5O4S/c1-13-10-15(7-8-22-13)20(26)25-9-3-4-14(11-25)12-29-17-6-2-5-16-18(17)19(21)24-30(27,28)23-16/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3,(H2,21,24)/t14-/m0/s1
InChIKeyATITWJMVZIKOAL-AWEZNQCLSA-N
XLogP1.70
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone with MolForge

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Related Compounds

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
CID 149095091
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 90071284
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 73214532
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 146366466
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 166647707

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 73213660) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)N4)C2)ccn1.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is ATITWJMVZIKOAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-13-10-15(7-8-22-13)20(26)25-9-3-4-14(11-25)12-29-17-6-2-5-16-18(17)19(21)24-30(27,28)23-16/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3,(H2,21,24)/t14-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 429.50 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 73213660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).