[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone

C18H20N6O4S — CID 123178809

IUPAC[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)c4cncnc4)C3)c21
InChIInChI=1S/C18H20N6O4S/c19-17-16-14(22-29(26,27)23-17)4-1-5-15(16)28-10-12-3-2-6-24(9-12)18(25)13-7-20-11-21-8-13/h1,4-5,7-8,11-12,22H,2-3,6,9-10H2,(H2,19,23)
InChIKeyWXPBNDGDBWCGIL-UHFFFAOYSA-N
MW416.46 g/mol
LogP0.78
Rot. Bonds4

About [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone

[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 123178809) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID123178809
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)c4cncnc4)C3)c21
InChIInChI=1S/C18H20N6O4S/c19-17-16-14(22-29(26,27)23-17)4-1-5-15(16)28-10-12-3-2-6-24(9-12)18(25)13-7-20-11-21-8-13/h1,4-5,7-8,11-12,22H,2-3,6,9-10H2,(H2,19,23)
InChIKeyWXPBNDGDBWCGIL-UHFFFAOYSA-N
XLogP0.78
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[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]piperidine-1-carboxylic acid
CID 175335250
[(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
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
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]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 90071284
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
[(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
6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 146366295
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
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040

Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone (CID 123178809) is [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone is NC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)c4cncnc4)C3)c21.
What is the InChIKey of [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is WXPBNDGDBWCGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c19-17-16-14(22-29(26,27)23-17)4-1-5-15(16)28-10-12-3-2-6-24(9-12)18(25)13-7-20-11-21-8-13/h1,4-5,7-8,11-12,22H,2-3,6,9-10H2,(H2,19,23).
What are the key properties of [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 416.46 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 123178809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).