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

C22H27N7O4S — CID 90358305

IUPACN-[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
SMILESCc1cn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)c(C)n1
InChIInChI=1S/C22H27N7O4S/c1-13-11-29(14(2)25-13)18-10-15(8-9-24-18)21(30)26-22(3,4)12-33-17-7-5-6-16-19(17)20(23)28-34(31,32)27-16/h5-11,27,31-32H,12H2,1-4H3,(H2,23,28)(H,26,30)
InChIKeyQVKLPMZEWKLQKR-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.18
Rot. Bonds6

About 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

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 (PubChem CID 90358305) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90358305
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC NameN-[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
SMILESCc1cn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)c(C)n1
InChIInChI=1S/C22H27N7O4S/c1-13-11-29(14(2)25-13)18-10-15(8-9-24-18)21(30)26-22(3,4)12-33-17-7-5-6-16-19(17)20(23)28-34(31,32)27-16/h5-11,27,31-32H,12H2,1-4H3,(H2,23,28)(H,26,30)
InChIKeyQVKLPMZEWKLQKR-UHFFFAOYSA-N
XLogP3.18
TPSA159.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)c(C)n1.
What is the InChIKey of 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?
The InChIKey is QVKLPMZEWKLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-13-11-29(14(2)25-13)18-10-15(8-9-24-18)21(30)26-22(3,4)12-33-17-7-5-6-16-19(17)20(23)28-34(31,32)27-16/h5-11,27,31-32H,12H2,1-4H3,(H2,23,28)(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 485.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90358305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).