1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone

C14H19N5O5S — CID 129100538

IUPAC1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)CO)N3)c21
InChIInChI=1S/C14H19N5O5S/c15-14-13-10(17-25(22,23)18-14)4-1-5-11(13)24-8-9-3-2-6-19(16-9)12(21)7-20/h1,4-5,9,16-17,20H,2-3,6-8H2,(H2,15,18)/t9-/m1/s1
InChIKeyHPFOGGGSVSENCX-SECBINFHSA-N
MW369.40 g/mol
LogP-1.07
Rot. Bonds4

About 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone

1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone (PubChem CID 129100538) has the molecular formula C14H19N5O5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
PubChem CID129100538
Molecular FormulaC14H19N5O5S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC Name1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)CO)N3)c21
InChIInChI=1S/C14H19N5O5S/c15-14-13-10(17-25(22,23)18-14)4-1-5-11(13)24-8-9-3-2-6-19(16-9)12(21)7-20/h1,4-5,9,16-17,20H,2-3,6-8H2,(H2,15,18)/t9-/m1/s1
InChIKeyHPFOGGGSVSENCX-SECBINFHSA-N
XLogP-1.07
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
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
[(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]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]-(2-hydroxyphenyl)methanone
CID 123481563
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-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
CID 129288165
2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethanol
CID 71044266
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone (CID 129100538) is 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCN(C(=O)CO)N3)c21.
What is the InChIKey of 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone?
The InChIKey is HPFOGGGSVSENCX-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N5O5S/c15-14-13-10(17-25(22,23)18-14)4-1-5-11(13)24-8-9-3-2-6-19(16-9)12(21)7-20/h1,4-5,9,16-17,20H,2-3,6-8H2,(H2,15,18)/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone has a molecular weight of 369.40 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 129100538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).