N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C22H27N5O3S — CID 144688388

IUPACN-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=CS(=O)N2)NC(=O)c1ccnc(N2CCCC2)c1
InChIInChI=1S/C22H27N5O3S/c1-22(2,14-30-18-7-5-6-17-20(18)16(23)13-31(29)26-17)25-21(28)15-8-9-24-19(12-15)27-10-3-4-11-27/h5-9,12-13,26H,3-4,10-11,14,23H2,1-2H3,(H,25,28)
InChIKeyYTQYSGMIAAZYSI-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.62
Rot. Bonds6

About N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 144688388) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID144688388
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=CS(=O)N2)NC(=O)c1ccnc(N2CCCC2)c1
InChIInChI=1S/C22H27N5O3S/c1-22(2,14-30-18-7-5-6-17-20(18)16(23)13-31(29)26-17)25-21(28)15-8-9-24-19(12-15)27-10-3-4-11-27/h5-9,12-13,26H,3-4,10-11,14,23H2,1-2H3,(H,25,28)
InChIKeyYTQYSGMIAAZYSI-UHFFFAOYSA-N
XLogP2.62
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
CID 144688411
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 158725499
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylimidazol-1-yl)pyridine-4-carboxamide
CID 85468883
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2,5-dimethylpyrrol-1-yl)pyridine-4-carboxamide
CID 174193424
2-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 153402023
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2,5-dimethylimidazol-1-yl)pyridine-4-carboxamide
CID 144688458
N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2,4-dimethylimidazol-1-yl)pyridine-4-carboxamide
CID 90358305
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-ethylimidazol-1-yl)pyridine-4-carboxamide
CID 144688467
N-[1-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indol-1-ylpyridine-4-carboxamide
CID 144688403
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxamide
CID 85468756
N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-methylpyridine-4-carboxamide
CID 90344136
N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide
CID 126505106

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 144688388) is N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=CS(=O)N2)NC(=O)c1ccnc(N2CCCC2)c1.
What is the InChIKey of N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is YTQYSGMIAAZYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2,14-30-18-7-5-6-17-20(18)16(23)13-31(29)26-17)25-21(28)15-8-9-24-19(12-15)27-10-3-4-11-27/h5-9,12-13,26H,3-4,10-11,14,23H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[1-[(4-amino-2-oxo-1H-2λ4,1-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.62, 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-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 144688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).