5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

C20H25N5O5S — CID 159417594

IUPAC5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCOc1cc(OC)nc(N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)n1
InChIInChI=1S/C20H25N5O5S/c1-28-16-9-17(29-2)23-20(22-16)25-8-4-5-13(10-25)11-30-15-7-3-6-14-12-31(26,27)24-19(21)18(14)15/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H2,21,24)/t13-/m0/s1
InChIKeyLPIVUHANJYFXHL-ZDUSSCGKSA-N
MW447.52 g/mol
LogP1.34
Rot. Bonds6

About 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 159417594) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
PubChem CID159417594
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCOc1cc(OC)nc(N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)n1
InChIInChI=1S/C20H25N5O5S/c1-28-16-9-17(29-2)23-20(22-16)25-8-4-5-13(10-25)11-30-15-7-3-6-14-12-31(26,27)24-19(21)18(14)15/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H2,21,24)/t13-/m0/s1
InChIKeyLPIVUHANJYFXHL-ZDUSSCGKSA-N
XLogP1.34
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-N-methylpyridine-4-carboxamide
CID 159477761
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one
CID 58429772
[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 159372707
2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
CID 58429560
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 152876735
5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429353
2-[3-(fluoromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
CID 172880777
4,6-dimethoxy-2-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine
CID 163355020
2-[[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-1,3-thiazole
CID 163357902
2-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-4-methoxypyrimidine
CID 133390624

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (CID 159417594) is 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is COc1cc(OC)nc(N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)n1.
What is the InChIKey of 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is LPIVUHANJYFXHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-28-16-9-17(29-2)23-20(22-16)25-8-4-5-13(10-25)11-30-15-7-3-6-14-12-31(26,27)24-19(21)18(14)15/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H2,21,24)/t13-/m0/s1.
What are the key properties of 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 447.52 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 159417594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).