1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

C24H30N4O4S — CID 144570326

IUPAC1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCCC(COc3cccc4c3C(N)=NS(=O)N4)C2)cc1
InChIInChI=1S/C24H30N4O4S/c1-24(2,17-9-11-18(31-3)12-10-17)23(29)28-13-5-6-16(14-28)15-32-20-8-4-7-19-21(20)22(25)27-33(30)26-19/h4,7-12,16,26H,5-6,13-15H2,1-3H3,(H2,25,27)
InChIKeyUAFOUJWTLNQOOQ-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.00
Rot. Bonds6

About 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (PubChem CID 144570326) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
PubChem CID144570326
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCCC(COc3cccc4c3C(N)=NS(=O)N4)C2)cc1
InChIInChI=1S/C24H30N4O4S/c1-24(2,17-9-11-18(31-3)12-10-17)23(29)28-13-5-6-16(14-28)15-32-20-8-4-7-19-21(20)22(25)27-33(30)26-19/h4,7-12,16,26H,5-6,13-15H2,1-3H3,(H2,25,27)
InChIKeyUAFOUJWTLNQOOQ-UHFFFAOYSA-N
XLogP3.00
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one with MolForge

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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
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 144570290
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde
CID 144570300
6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 153402003
2-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 153402023
6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine
CID 153401999
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
N-cyclopropylformamide;5-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
CID 153402004
[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 166647707
2-(4-aminophenyl)-1-(3-ethylpiperidin-1-yl)-2-methylpropan-1-one
CID 80556941
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (CID 144570326) is 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is COc1ccc(C(C)(C)C(=O)N2CCCC(COc3cccc4c3C(N)=NS(=O)N4)C2)cc1.
What is the InChIKey of 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The InChIKey is UAFOUJWTLNQOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-24(2,17-9-11-18(31-3)12-10-17)23(29)28-13-5-6-16(14-28)15-32-20-8-4-7-19-21(20)22(25)27-33(30)26-19/h4,7-12,16,26H,5-6,13-15H2,1-3H3,(H2,25,27).
What are the key properties of 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one has a molecular weight of 470.60 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 144570326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).