N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide

C20H24N6O3S — CID 144688455

IUPACN-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide
SMILESCN(C)c1cc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)N4)CCC2)ccn1
InChIInChI=1S/C20H24N6O3S/c1-26(2)16-11-13(7-10-22-16)19(27)23-20(8-4-9-20)12-29-15-6-3-5-14-17(15)18(21)25-30(28)24-14/h3,5-7,10-11,24H,4,8-9,12H2,1-2H3,(H2,21,25)(H,23,27)
InChIKeyRBAGVJCBCBFVOG-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.59
Rot. Bonds6

About N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide

N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide (PubChem CID 144688455) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide
PubChem CID144688455
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC NameN-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide
SMILESCN(C)c1cc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)N4)CCC2)ccn1
InChIInChI=1S/C20H24N6O3S/c1-26(2)16-11-13(7-10-22-16)19(27)23-20(8-4-9-20)12-29-15-6-3-5-14-17(15)18(21)25-30(28)24-14/h3,5-7,10-11,24H,4,8-9,12H2,1-2H3,(H2,21,25)(H,23,27)
InChIKeyRBAGVJCBCBFVOG-UHFFFAOYSA-N
XLogP1.59
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide (CID 144688455) is N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide is CN(C)c1cc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)N4)CCC2)ccn1.
What is the InChIKey of N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide?
The InChIKey is RBAGVJCBCBFVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-26(2)16-11-13(7-10-22-16)19(27)23-20(8-4-9-20)12-29-15-6-3-5-14-17(15)18(21)25-30(28)24-14/h3,5-7,10-11,24H,4,8-9,12H2,1-2H3,(H2,21,25)(H,23,27).
What are the key properties of N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide?
N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]cyclobutyl]-2-(dimethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 144688455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).