N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide

C13H18N4O3S — CID 163959296

IUPACN-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide
SMILESCC(=O)NCCCCOc1cccc2c1C(N)=NS(=O)N2
InChIInChI=1S/C13H18N4O3S/c1-9(18)15-7-2-3-8-20-11-6-4-5-10-12(11)13(14)17-21(19)16-10/h4-6,16H,2-3,7-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeySGCVDJAPRFIUDZ-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.69
Rot. Bonds6

About N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide

N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide (PubChem CID 163959296) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide
PubChem CID163959296
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide
SMILESCC(=O)NCCCCOc1cccc2c1C(N)=NS(=O)N2
InChIInChI=1S/C13H18N4O3S/c1-9(18)15-7-2-3-8-20-11-6-4-5-10-12(11)13(14)17-21(19)16-10/h4-6,16H,2-3,7-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeySGCVDJAPRFIUDZ-UHFFFAOYSA-N
XLogP0.69
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154935387
N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide
CID 144688455
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde
CID 144570300
5-(3-methylcyclopentyl)oxy-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
CID 123309462
N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
CID 68646522
N-(2-acetamidoethyl)-4-(2-aminophenoxy)butanamide
CID 84555823
5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine
CID 66747198
2-amino-N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide
CID 58429702
2-amino-6-ethoxy-N-(4-propan-2-yloxybutyl)benzamide
CID 106006138
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
N-[3-[3-(3-aminophenyl)phenoxy]propyl]acetamide
CID 162362116
2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethanol
CID 71044266

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide?
The IUPAC name of N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide (CID 163959296) is N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide.
What is the SMILES notation for N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide?
The canonical SMILES for N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide is CC(=O)NCCCCOc1cccc2c1C(N)=NS(=O)N2.
What is the InChIKey of N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide?
The InChIKey is SGCVDJAPRFIUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9(18)15-7-2-3-8-20-11-6-4-5-10-12(11)13(14)17-21(19)16-10/h4-6,16H,2-3,7-8H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide?
N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide has a molecular weight of 310.38 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide is sourced from PubChem (CID 163959296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).